3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol

C11H16ClNOS — CID 115224893

IUPAC3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol
SMILESCOc1ccc(CNCCCS)c(Cl)c1
InChIInChI=1S/C11H16ClNOS/c1-14-10-4-3-9(11(12)7-10)8-13-5-2-6-15/h3-4,7,13,15H,2,5-6,8H2,1H3
InChIKeyPFGFXNYYWYUYHK-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.76
Rot. Bonds6

About 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol

3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol (PubChem CID 115224893) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol
PubChem CID115224893
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol
SMILESCOc1ccc(CNCCCS)c(Cl)c1
InChIInChI=1S/C11H16ClNOS/c1-14-10-4-3-9(11(12)7-10)8-13-5-2-6-15/h3-4,7,13,15H,2,5-6,8H2,1H3
InChIKeyPFGFXNYYWYUYHK-UHFFFAOYSA-N
XLogP2.76
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol 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

3-[(2-chloro-4-methoxyphenyl)methylamino]propan-1-ol
CID 115216842
2-[(2-chloro-4-methoxyphenyl)methylamino]ethanol
CID 96658307
N-[(2-chloro-4-methoxyphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257878
N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine
CID 115206971
3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol
CID 115225109
3-[(3-methoxyphenyl)methylamino]propane-1-thiol
CID 115224939
N-[(2-chloro-4-methoxyphenyl)methyl]-2-sulfanylacetamide
CID 115167187
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
N'-[2-(2-chloro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195439
4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol
CID 115217795
4-(2-chloro-4-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303527
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol?
The IUPAC name of 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol (CID 115224893) is 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol.
What is the SMILES notation for 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol?
The canonical SMILES for 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol is COc1ccc(CNCCCS)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol?
The InChIKey is PFGFXNYYWYUYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-14-10-4-3-9(11(12)7-10)8-13-5-2-6-15/h3-4,7,13,15H,2,5-6,8H2,1H3.
What are the key properties of 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol?
3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol has a molecular weight of 245.77 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol is sourced from PubChem (CID 115224893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).