3-[(benzylamino)methyl]benzenethiol

C14H15NS — CID 145471607

IUPAC3-[(benzylamino)methyl]benzenethiol
SMILESSc1cccc(CNCc2ccccc2)c1
InChIInChI=1S/C14H15NS/c16-14-8-4-7-13(9-14)11-15-10-12-5-2-1-3-6-12/h1-9,15-16H,10-11H2
InChIKeyZDAFQRLGAGNDBB-UHFFFAOYSA-N
MW229.35 g/mol
LogP3.27
Rot. Bonds4

About 3-[(benzylamino)methyl]benzenethiol

3-[(benzylamino)methyl]benzenethiol (PubChem CID 145471607) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]benzenethiol.

Molecular Properties

Compound Name3-[(benzylamino)methyl]benzenethiol
PubChem CID145471607
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name3-[(benzylamino)methyl]benzenethiol
SMILESSc1cccc(CNCc2ccccc2)c1
InChIInChI=1S/C14H15NS/c16-14-8-4-7-13(9-14)11-15-10-12-5-2-1-3-6-12/h1-9,15-16H,10-11H2
InChIKeyZDAFQRLGAGNDBB-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
3-(benzylamino)benzenethiol
CID 146183965
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol
CID 145471608
N-benzyl-1-phenylmethanamine;dichlorotitanium
CID 174633271
(benzylamino)methanethiol
CID 88942779
2-(3-sulfanylphenyl)acetaldehyde
CID 89234931
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
N-[[4-[[4-[(benzylamino)methyl]phenyl]methyl]phenyl]methyl]-1-phenylmethanamine;dihydrochloride
CID 24837605
N-[[3-[(Z)-2-fluoroethenyl]phenyl]methyl]-1-phenylmethanamine
CID 139308857
N-[[6-[(benzylamino)methyl]-2-pyridinyl]methyl]-1-phenylmethanamine
CID 11639693
N-[(3,5-difluorophenyl)methyl]-1-phenylmethanamine
CID 60752788

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]benzenethiol?
The IUPAC name of 3-[(benzylamino)methyl]benzenethiol (CID 145471607) is 3-[(benzylamino)methyl]benzenethiol.
What is the SMILES notation for 3-[(benzylamino)methyl]benzenethiol?
The canonical SMILES for 3-[(benzylamino)methyl]benzenethiol is Sc1cccc(CNCc2ccccc2)c1.
What is the InChIKey of 3-[(benzylamino)methyl]benzenethiol?
The InChIKey is ZDAFQRLGAGNDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c16-14-8-4-7-13(9-14)11-15-10-12-5-2-1-3-6-12/h1-9,15-16H,10-11H2.
What are the key properties of 3-[(benzylamino)methyl]benzenethiol?
3-[(benzylamino)methyl]benzenethiol has a molecular weight of 229.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]benzenethiol is sourced from PubChem (CID 145471607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).