UCSF

ZINC13298720

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 16th, 2008 17 No

Popular Name: Thiamylal Thiamylal

Find On: PubMed — Wikipedia — Google

CAS Numbers: 337-47-3 , 337-47-3, 77-27-0 [thiamy , 337-47-3, 77-27-0 [thiamylal] , 77-27-0

Other Names:

1340-07-4

337-47-3; D00713; Surital (TN); Thiamylal sodium (JP16)

4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-

4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo- (9CI)

4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-; 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid; 5-Allyl-5-(1-methylbutyl)-2-thiobarbitursaeure; Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio- (VAN); C12H18N2O2S; DEA No.

5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione

5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid

5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid; 5-allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione; 5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione; Thiamylal; dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6(1

5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid; 77-27-0; C07846; Thiamylal

5-Allyl-5-(1-methylbutyl)-2-thiobarbitursaeure

5-Allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione

5-ALLYL-5-[1-METHYLBUTYL]-2-THIOBARBITURIC ACID

5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

7187-63-5

77-27-0

77-27-0; D06106; Thiamylal

AC1MHTV0

AC1Q2UJP

Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio-

Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio- (VAN)

Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio- (VAN) (8CI)

Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio-, sodium salt, S(-)-; LS-23767; S(-)-5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid sodium salt; S(-)-Thioamylal sodium

BRD-A23970436-236-02-6

BSPBio_003303

C07846

C12H18N2O2S

CHEBI:9536

CHEMBL440

CID3032285

D06106

DAP000684

DB01154

dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione

Dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6-(1H,5H)-pyrimidinedione

DivK1c_000990

EINECS 201-018-3

FDA

IDI1_000990

JAN

JAN)

KBio1_000990

KBio2_002305

KBio2_004873

KBio2_007441

KBio3_002805

KBioGR_001014

KBioSS_002307

LS-177327

MFCD00057565

MolPort-002-070-546

NINDS_000990

NSC 120815

NSC120815

SPBio_000567

Spectrum2_000384

Spectrum3_001782

Spectrum4_000577

Spectrum5_001901

Spectrum_001812

Surital

T9799_FLUKA

T9799_SIGMA

Thiamylal (USP); Thiamylal Sodium (FDA

thiamylal sodium

Thiamylal Sodium (JAN

Thiamylal [USAN]

Thioquinalbarbitone

Thioseconal

UNII-01T23W89FR

USP

USP)

USP); Thiamylal (USP)

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 2.7 -33.7 1 4 -1 65 253.347 5 ↓
Mid Mid (pH 6-8) 2.48 2.59 -33.3 1 4 -1 65 253.347 5 ↓
Mid Mid (pH 6-8) 2.62 4.52 -5.67 2 4 0 58 254.355 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.06e-02 g/l DrugBank-approved
Therapy anesthetic SMDC MicroSource
Patent Database Links WO2006127024 ChEBI

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Analogs ( Draw Identity 99% 90% 80% 70% )