5-(benzylamino)-2-chlorobenzenethiol

C13H12ClNS — CID 4713024

IUPAC5-(benzylamino)-2-chlorobenzenethiol
SMILESSc1cc(NCc2ccccc2)ccc1Cl
InChIInChI=1S/C13H12ClNS/c14-12-7-6-11(8-13(12)16)15-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2
InChIKeyZYDLMZXXUYQKAN-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.24
Rot. Bonds3

About 5-(benzylamino)-2-chlorobenzenethiol

5-(benzylamino)-2-chlorobenzenethiol (PubChem CID 4713024) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 5-(benzylamino)-2-chlorobenzenethiol.

Molecular Properties

Compound Name5-(benzylamino)-2-chlorobenzenethiol
PubChem CID4713024
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name5-(benzylamino)-2-chlorobenzenethiol
SMILESSc1cc(NCc2ccccc2)ccc1Cl
InChIInChI=1S/C13H12ClNS/c14-12-7-6-11(8-13(12)16)15-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2
InChIKeyZYDLMZXXUYQKAN-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.24
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

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CID 68679266
N-benzyl-3-chloro-4-methylaniline
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N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline
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N-benzyl-4-chloroaniline chloride
CID 45109713
N-benzyl-3,4-difluoroaniline
CID 21321396
CID 163931246
CID 163931246
N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine
CID 70963511
2-chloro-5-hydrazinylbenzenethiol
CID 118833770
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
N-benzyl-2-chloro-5-methylaniline
CID 83290853

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-2-chlorobenzenethiol?
The IUPAC name of 5-(benzylamino)-2-chlorobenzenethiol (CID 4713024) is 5-(benzylamino)-2-chlorobenzenethiol.
What is the SMILES notation for 5-(benzylamino)-2-chlorobenzenethiol?
The canonical SMILES for 5-(benzylamino)-2-chlorobenzenethiol is Sc1cc(NCc2ccccc2)ccc1Cl.
What is the InChIKey of 5-(benzylamino)-2-chlorobenzenethiol?
The InChIKey is ZYDLMZXXUYQKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c14-12-7-6-11(8-13(12)16)15-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2.
What are the key properties of 5-(benzylamino)-2-chlorobenzenethiol?
5-(benzylamino)-2-chlorobenzenethiol has a molecular weight of 249.77 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-2-chlorobenzenethiol is sourced from PubChem (CID 4713024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).