4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline

C14H15ClN2S — CID 112740978

IUPAC4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline
SMILESCc1cc(C)nc(Sc2c(N)ccc(Cl)c2C)c1
InChIInChI=1S/C14H15ClN2S/c1-8-6-9(2)17-13(7-8)18-14-10(3)11(15)4-5-12(14)16/h4-7H,16H2,1-3H3
InChIKeyMSOXWKPSSUAJJE-UHFFFAOYSA-N
MW278.81 g/mol
LogP4.39
Rot. Bonds2

About 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline

4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline (PubChem CID 112740978) has the molecular formula C14H15ClN2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline.

Molecular Properties

Compound Name4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline
PubChem CID112740978
Molecular FormulaC14H15ClN2S
Molecular Weight278.81 g/mol
Exact Mass278.06
IUPAC Name4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline
SMILESCc1cc(C)nc(Sc2c(N)ccc(Cl)c2C)c1
InChIInChI=1S/C14H15ClN2S/c1-8-6-9(2)17-13(7-8)18-14-10(3)11(15)4-5-12(14)16/h4-7H,16H2,1-3H3
InChIKeyMSOXWKPSSUAJJE-UHFFFAOYSA-N
XLogP4.39
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline?
The IUPAC name of 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline (CID 112740978) is 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline.
What is the SMILES notation for 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline?
The canonical SMILES for 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline is Cc1cc(C)nc(Sc2c(N)ccc(Cl)c2C)c1.
What is the InChIKey of 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline?
The InChIKey is MSOXWKPSSUAJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S/c1-8-6-9(2)17-13(7-8)18-14-10(3)11(15)4-5-12(14)16/h4-7H,16H2,1-3H3.
What are the key properties of 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline?
4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline has a molecular weight of 278.81 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-methylaniline is sourced from PubChem (CID 112740978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).