3-(benzylamino)benzenethiol

C13H13NS — CID 146183965

IUPAC3-(benzylamino)benzenethiol
SMILESSc1cccc(NCc2ccccc2)c1
InChIInChI=1S/C13H13NS/c15-13-8-4-7-12(9-13)14-10-11-5-2-1-3-6-11/h1-9,14-15H,10H2
InChIKeyHODYFCDLRIOMMX-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.59
Rot. Bonds3

About 3-(benzylamino)benzenethiol

3-(benzylamino)benzenethiol (PubChem CID 146183965) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(benzylamino)benzenethiol.

Molecular Properties

Compound Name3-(benzylamino)benzenethiol
PubChem CID146183965
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name3-(benzylamino)benzenethiol
SMILESSc1cccc(NCc2ccccc2)c1
InChIInChI=1S/C13H13NS/c15-13-8-4-7-12(9-13)14-10-11-5-2-1-3-6-11/h1-9,14-15H,10H2
InChIKeyHODYFCDLRIOMMX-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(benzylamino)benzenethiol 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

CID 163931246
CID 163931246
N-benzyl-3-isocyanoaniline
CID 58875358
3-[(benzylamino)methyl]benzenethiol
CID 145471607
5-(benzylamino)-2-chlorobenzenethiol
CID 4713024
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
N-benzyl-3-phenylmethoxyaniline
CID 54801332
N-benzyl-3,4-difluoroaniline
CID 21321396
N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532
N-benzyl-3-(benzylideneamino)aniline
CID 102345813
N-benzyl-3,5-dibromoaniline
CID 10640949
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)benzenethiol?
The IUPAC name of 3-(benzylamino)benzenethiol (CID 146183965) is 3-(benzylamino)benzenethiol.
What is the SMILES notation for 3-(benzylamino)benzenethiol?
The canonical SMILES for 3-(benzylamino)benzenethiol is Sc1cccc(NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylamino)benzenethiol?
The InChIKey is HODYFCDLRIOMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c15-13-8-4-7-12(9-13)14-10-11-5-2-1-3-6-11/h1-9,14-15H,10H2.
What are the key properties of 3-(benzylamino)benzenethiol?
3-(benzylamino)benzenethiol has a molecular weight of 215.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)benzenethiol is sourced from PubChem (CID 146183965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).