2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide

C12H12N4O3S3 — CID 3368582

IUPAC2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2n[nH]c(=S)s2)c1OC
InChIInChI=1S/C12H12N4O3S3/c1-18-7-5-3-4-6(8(7)19-2)9(17)13-10(20)14-11-15-16-12(21)22-11/h3-5H,1-2H3,(H,16,21)(H2,13,14,15,17,20)
InChIKeyURWHHDNHFPMGDW-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.34
Rot. Bonds4

About 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide

2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide (PubChem CID 3368582) has the molecular formula C12H12N4O3S3 and a molecular weight of 356.45 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide
PubChem CID3368582
Molecular FormulaC12H12N4O3S3
Molecular Weight356.45 g/mol
Exact Mass356.01
IUPAC Name2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2n[nH]c(=S)s2)c1OC
InChIInChI=1S/C12H12N4O3S3/c1-18-7-5-3-4-6(8(7)19-2)9(17)13-10(20)14-11-15-16-12(21)22-11/h3-5H,1-2H3,(H,16,21)(H2,13,14,15,17,20)
InChIKeyURWHHDNHFPMGDW-UHFFFAOYSA-N
XLogP2.34
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1H-imidazol-2-yl)-2,3-dimethoxybenzamide
CID 55027603
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dimethoxybenzamide
CID 4145587
2,3-dimethoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 912373
2,3-dimethoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 22581346
2,3-dimethoxy-N-sulfanylbenzamide
CID 71771535
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
2,3-dimethoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2970631
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2294024
N-(4-acetamidophenyl)-2,3-dimethoxybenzamide
CID 912418
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4675446
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide
CID 16813829
N'-(2,3-dimethoxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 26823823

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide (CID 3368582) is 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide is COc1cccc(C(=O)NC(=S)Nc2n[nH]c(=S)s2)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide?
The InChIKey is URWHHDNHFPMGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S3/c1-18-7-5-3-4-6(8(7)19-2)9(17)13-10(20)14-11-15-16-12(21)22-11/h3-5H,1-2H3,(H,16,21)(H2,13,14,15,17,20).
What are the key properties of 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide?
2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide has a molecular weight of 356.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3368582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).