4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline

C12H11ClN2S — CID 20537892

IUPAC4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C12H11ClN2S/c13-12-6-1-9(7-15-12)8-16-11-4-2-10(14)3-5-11/h1-7H,8,14H2
InChIKeyNWCMMRQHSNWDEP-UHFFFAOYSA-N
MW250.75 g/mol
LogP3.61
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline

4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline (PubChem CID 20537892) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
PubChem CID20537892
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C12H11ClN2S/c13-12-6-1-9(7-15-12)8-16-11-4-2-10(14)3-5-11/h1-7H,8,14H2
InChIKeyNWCMMRQHSNWDEP-UHFFFAOYSA-N
XLogP3.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline 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

4-(((Pyridin-3-yl)methyl)sulfanyl)aniline
CID 3642065
Pyridine, 4-(2-(4-chlorophenylsulfonyl)ethyl)-, hydrochloride
CID 3050824
4-chloro-N-(pyridin-3-ylmethyl)aniline
CID 2804545
{2-[(4-Chlorophenyl)sulfanyl]-3-pyridinyl}acetonitrile
CID 826782
2-(4-chlorophenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6895975
2-[(3-Chlorophenyl)sulfanyl]-3-pyridinylamine
CID 901296
1-[4-(4-Chlorophenyl)sulfanylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610923
2-chloro-3-[(E)-2-(2-chlorophenyl)sulfonylethenyl]pyridine
CID 146381250
6-[(2-Chlorophenyl)sulfanyl]-3-pyridinylamine
CID 902036
2-(4-Chlorophenyl)-2-(2-pyridinylsulfanyl)acetonitrile
CID 3849865
2-chloro-3-[(Z)-2-(2-chlorophenyl)sulfonylethenyl]pyridine
CID 162643205
2-chloro-3-[(E)-2-(3-fluorophenyl)sulfonylethenyl]pyridine
CID 162645665

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline (CID 20537892) is 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline is Nc1ccc(SCc2ccc(Cl)nc2)cc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline?
The InChIKey is NWCMMRQHSNWDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c13-12-6-1-9(7-15-12)8-16-11-4-2-10(14)3-5-11/h1-7H,8,14H2.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline?
4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline has a molecular weight of 250.75 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 20537892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).