3-[(3-methoxyphenyl)methylamino]propane-1-thiol

C11H17NOS — CID 115224939

IUPAC3-[(3-methoxyphenyl)methylamino]propane-1-thiol
SMILESCOc1cccc(CNCCCS)c1
InChIInChI=1S/C11H17NOS/c1-13-11-5-2-4-10(8-11)9-12-6-3-7-14/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyNHTRCKIMMQMJLD-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.10
Rot. Bonds6

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

3-[(3-methoxyphenyl)methylamino]propane-1-thiol (PubChem CID 115224939) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylamino]propane-1-thiol
PubChem CID115224939
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name3-[(3-methoxyphenyl)methylamino]propane-1-thiol
SMILESCOc1cccc(CNCCCS)c1
InChIInChI=1S/C11H17NOS/c1-13-11-5-2-4-10(8-11)9-12-6-3-7-14/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyNHTRCKIMMQMJLD-UHFFFAOYSA-N
XLogP2.10
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.10
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-[(3-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-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 114293504
4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 106844685
N'-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239709
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239417
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
N'-cyclopropyl-N-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 113410343
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
1-[2-[(3-methoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721134
4-[(3-methoxyphenyl)methylamino]butan-2-one
CID 115235732
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylamino]propane-1-thiol?
The IUPAC name of 3-[(3-methoxyphenyl)methylamino]propane-1-thiol (CID 115224939) is 3-[(3-methoxyphenyl)methylamino]propane-1-thiol.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylamino]propane-1-thiol?
The canonical SMILES for 3-[(3-methoxyphenyl)methylamino]propane-1-thiol is COc1cccc(CNCCCS)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylamino]propane-1-thiol?
The InChIKey is NHTRCKIMMQMJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-13-11-5-2-4-10(8-11)9-12-6-3-7-14/h2,4-5,8,12,14H,3,6-7,9H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methylamino]propane-1-thiol?
3-[(3-methoxyphenyl)methylamino]propane-1-thiol has a molecular weight of 211.33 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylamino]propane-1-thiol is sourced from PubChem (CID 115224939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).