3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine

C18H19NS — CID 62771774

IUPAC3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1ccccc1CSCc1ccccc1C#CCN
InChIInChI=1S/C18H19NS/c1-15-7-2-3-9-17(15)13-20-14-18-10-5-4-8-16(18)11-6-12-19/h2-5,7-10H,12-14,19H2,1H3
InChIKeyURPHAVNBZGQUGX-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.74
Rot. Bonds4

About 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine

3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine (PubChem CID 62771774) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
PubChem CID62771774
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC Name3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCc1ccccc1CSCc1ccccc1C#CCN
InChIInChI=1S/C18H19NS/c1-15-7-2-3-9-17(15)13-20-14-18-10-5-4-8-16(18)11-6-12-19/h2-5,7-10H,12-14,19H2,1H3
InChIKeyURPHAVNBZGQUGX-UHFFFAOYSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine 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 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine (CID 62771774) is 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine is Cc1ccccc1CSCc1ccccc1C#CCN.
What is the InChIKey of 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is URPHAVNBZGQUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-15-7-2-3-9-17(15)13-20-14-18-10-5-4-8-16(18)11-6-12-19/h2-5,7-10H,12-14,19H2,1H3.
What are the key properties of 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine?
3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 281.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 62771774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).