4-(benzylamino)benzenecarbothioamide

C14H14N2S — CID 3008552

IUPAC4-(benzylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C14H14N2S/c15-14(17)12-6-8-13(9-7-12)16-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H2,15,17)
InChIKeyPXEGDPBNEGQMCF-UHFFFAOYSA-N
MW242.35 g/mol
LogP2.93
Rot. Bonds4

About 4-(benzylamino)benzenecarbothioamide

4-(benzylamino)benzenecarbothioamide (PubChem CID 3008552) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-(benzylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(benzylamino)benzenecarbothioamide
PubChem CID3008552
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name4-(benzylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C14H14N2S/c15-14(17)12-6-8-13(9-7-12)16-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H2,15,17)
InChIKeyPXEGDPBNEGQMCF-UHFFFAOYSA-N
XLogP2.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(benzylamino)benzenecarbothioamide 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-ethyl-3-methylaniline
CID 7603
2(1H)-Quinolinethione
CID 1800393
N,N'-Di-o-tolylethylenediamine
CID 66759
N-Phenyl-p-toluidine
CID 12109
Benzylaniline
CID 66028
4,4'-Methylenebis(N-methylaniline)
CID 15735
N-Phenyl-1-(phenylmethyl)-4-piperidinamine
CID 70865
Benzenamine, 4-methyl-N-(4-methylphenyl)-
CID 69293
Thiobenzanilide
CID 668263
N-(3-Methylphenyl)benzenemethanamine
CID 222281
4-Quinolinethiol, 2-methyl-
CID 940263
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)benzenecarbothioamide?
The IUPAC name of 4-(benzylamino)benzenecarbothioamide (CID 3008552) is 4-(benzylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(benzylamino)benzenecarbothioamide?
The canonical SMILES for 4-(benzylamino)benzenecarbothioamide is NC(=S)c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of 4-(benzylamino)benzenecarbothioamide?
The InChIKey is PXEGDPBNEGQMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c15-14(17)12-6-8-13(9-7-12)16-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H2,15,17).
What are the key properties of 4-(benzylamino)benzenecarbothioamide?
4-(benzylamino)benzenecarbothioamide has a molecular weight of 242.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)benzenecarbothioamide is sourced from PubChem (CID 3008552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).