N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide

C15H13N3OS2 — CID 899430

IUPACN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
SMILESCc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C15H13N3OS2/c1-9-10(2)21-14(12(9)8-16)18-15(20)17-13(19)11-6-4-3-5-7-11/h3-7H,1-2H3,(H2,17,18,19,20)
InChIKeyZTHSZRWHXPFGAR-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.36
Rot. Bonds2

About N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide

N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide (PubChem CID 899430) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
PubChem CID899430
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC NameN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
SMILESCc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C15H13N3OS2/c1-9-10(2)21-14(12(9)8-16)18-15(20)17-13(19)11-6-4-3-5-7-11/h3-7H,1-2H3,(H2,17,18,19,20)
InChIKeyZTHSZRWHXPFGAR-UHFFFAOYSA-N
XLogP3.36
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide 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

N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17100650
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 5199121
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22779082
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,5-dimethylbenzamide
CID 969407
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
CID 4955468
2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-phenylacetamide
CID 61252850
4-(bromomethyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
CID 102850904
[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
CID 4991492
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-ethoxybenzamide
CID 2970676
2-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 7287148
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide (CID 899430) is N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide is Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C.
What is the InChIKey of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide?
The InChIKey is ZTHSZRWHXPFGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS2/c1-9-10(2)21-14(12(9)8-16)18-15(20)17-13(19)11-6-4-3-5-7-11/h3-7H,1-2H3,(H2,17,18,19,20).
What are the key properties of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide?
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide has a molecular weight of 315.42 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 899430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).