N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide

C16H13N3OS — CID 905209

IUPACN-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccccc2C#N)c1
InChIInChI=1S/C16H13N3OS/c1-11-5-4-7-12(9-11)15(20)19-16(21)18-14-8-3-2-6-13(14)10-17/h2-9H,1H3,(H2,18,19,20,21)
InChIKeyXHAGALMHJPVPFG-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.99
Rot. Bonds2

About N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide

N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide (PubChem CID 905209) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
PubChem CID905209
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC NameN-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccccc2C#N)c1
InChIInChI=1S/C16H13N3OS/c1-11-5-4-7-12(9-11)15(20)19-16(21)18-14-8-3-2-6-13(14)10-17/h2-9H,1H3,(H2,18,19,20,21)
InChIKeyXHAGALMHJPVPFG-UHFFFAOYSA-N
XLogP2.99
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2-cyanophenyl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056947
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide
CID 832792
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861
3-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4288614
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 834971
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 54781857
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
CID 884883
N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3938599
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884755

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide (CID 905209) is N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)Nc2ccccc2C#N)c1.
What is the InChIKey of N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide?
The InChIKey is XHAGALMHJPVPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-11-5-4-7-12(9-11)15(20)19-16(21)18-14-8-3-2-6-13(14)10-17/h2-9H,1H3,(H2,18,19,20,21).
What are the key properties of N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide?
N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide has a molecular weight of 295.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 905209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).