3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol

C11H16ClNOS — CID 115224695

IUPAC3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
SMILESCOc1ccc(N(C)CCCS)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-13(6-3-7-15)9-4-5-11(14-2)10(12)8-9/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKSIMKVYNPWWVBE-UHFFFAOYSA-N
MW245.78 g/mol
LogP3.10
Rot. Bonds5

About 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol

3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol (PubChem CID 115224695) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol.

Molecular Properties

Compound Name3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
PubChem CID115224695
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
SMILESCOc1ccc(N(C)CCCS)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-13(6-3-7-15)9-4-5-11(14-2)10(12)8-9/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyKSIMKVYNPWWVBE-UHFFFAOYSA-N
XLogP3.10
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(3-chloro-4-methoxy-N-methylanilino)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-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135194
3-(5-bromo-2-methoxy-N-methylanilino)propane-1-thiol
CID 115224713
N-(3-chloro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
CID 115202409
(3-chloro-4-ethoxy-N-methylanilino)methanethiol
CID 115227766
3-(2-methoxy-N,4,6-trimethylanilino)propane-1-thiol
CID 115224772
N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 115197783
5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one
CID 115236354
3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
CID 82319809
2-N-(3-chloro-4-methoxyphenyl)-2-N-methylpropane-1,2-diamine
CID 82021046
N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201089
N'-(3,4-dichlorophenyl)-N'-methylpropane-1,3-diamine
CID 28772810
3-(3,4-dichloro-N-methylanilino)propan-1-ol
CID 82116339

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol?
The IUPAC name of 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol (CID 115224695) is 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol.
What is the SMILES notation for 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol?
The canonical SMILES for 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol is COc1ccc(N(C)CCCS)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol?
The InChIKey is KSIMKVYNPWWVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-13(6-3-7-15)9-4-5-11(14-2)10(12)8-9/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol?
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol has a molecular weight of 245.78 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol is sourced from PubChem (CID 115224695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).