4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid

C16H11NO4S2 — CID 15537413

IUPAC4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid
SMILESO=C(S)c1ccc(C(=O)NC(=O)c2ccc(C(=O)S)cc2)cc1
InChIInChI=1S/C16H11NO4S2/c18-13(9-1-5-11(6-2-9)15(20)22)17-14(19)10-3-7-12(8-4-10)16(21)23/h1-8H,(H,20,22)(H,21,23)(H,17,18,19)
InChIKeyCYJIWCOKBBEINA-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.40
Rot. Bonds4

About 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid

4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid (PubChem CID 15537413) has the molecular formula C16H11NO4S2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid.

Molecular Properties

Compound Name4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid
PubChem CID15537413
Molecular FormulaC16H11NO4S2
Molecular Weight345.40 g/mol
Exact Mass345.01
IUPAC Name4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid
SMILESO=C(S)c1ccc(C(=O)NC(=O)c2ccc(C(=O)S)cc2)cc1
InChIInChI=1S/C16H11NO4S2/c18-13(9-1-5-11(6-2-9)15(20)22)17-14(19)10-3-7-12(8-4-10)16(21)23/h1-8H,(H,20,22)(H,21,23)(H,17,18,19)
InChIKeyCYJIWCOKBBEINA-UHFFFAOYSA-N
XLogP2.40
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-aminobenzenecarbothioic S-acid
CID 18539755
4-carbonochloridoylbenzenecarbothioic S-acid
CID 11112864
4-acetamidobenzenecarbothioic S-acid
CID 86154982
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
(4-methylbenzoyl)carbamic acid
CID 89120559
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
N-(dimethylcarbamoyl)-4-fluorobenzamide
CID 134890610
N-acetyl-4-chlorobenzamide
CID 11735747
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
4-fluoro-N-(methylcarbamothioyl)benzamide
CID 4948510

Frequently Asked Questions

What is the IUPAC name of 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid?
The IUPAC name of 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid (CID 15537413) is 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid.
What is the SMILES notation for 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid?
The canonical SMILES for 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid is O=C(S)c1ccc(C(=O)NC(=O)c2ccc(C(=O)S)cc2)cc1.
What is the InChIKey of 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid?
The InChIKey is CYJIWCOKBBEINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S2/c18-13(9-1-5-11(6-2-9)15(20)22)17-14(19)10-3-7-12(8-4-10)16(21)23/h1-8H,(H,20,22)(H,21,23)(H,17,18,19).
What are the key properties of 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid?
4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid has a molecular weight of 345.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid is sourced from PubChem (CID 15537413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).