5-[methyl(2-phenylethyl)amino]dithiole-3-thione

C12H13NS3 — CID 13150958

IUPAC5-[methyl(2-phenylethyl)amino]dithiole-3-thione
SMILESCN(CCc1ccccc1)c1cc(=S)ss1
InChIInChI=1S/C12H13NS3/c1-13(11-9-12(14)16-15-11)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyVQUNYLQZLNTJKY-UHFFFAOYSA-N
MW267.44 g/mol
LogP4.22
Rot. Bonds4

About 5-[methyl(2-phenylethyl)amino]dithiole-3-thione

5-[methyl(2-phenylethyl)amino]dithiole-3-thione (PubChem CID 13150958) has the molecular formula C12H13NS3 and a molecular weight of 267.44 g/mol. Its IUPAC name is 5-[methyl(2-phenylethyl)amino]dithiole-3-thione.

Molecular Properties

Compound Name5-[methyl(2-phenylethyl)amino]dithiole-3-thione
PubChem CID13150958
Molecular FormulaC12H13NS3
Molecular Weight267.44 g/mol
Exact Mass267.02
IUPAC Name5-[methyl(2-phenylethyl)amino]dithiole-3-thione
SMILESCN(CCc1ccccc1)c1cc(=S)ss1
InChIInChI=1S/C12H13NS3/c1-13(11-9-12(14)16-15-11)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyVQUNYLQZLNTJKY-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[methyl(2-phenylethyl)amino]dithiole-3-thione 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 5-[methyl(2-phenylethyl)amino]dithiole-3-thione?
The IUPAC name of 5-[methyl(2-phenylethyl)amino]dithiole-3-thione (CID 13150958) is 5-[methyl(2-phenylethyl)amino]dithiole-3-thione.
What is the SMILES notation for 5-[methyl(2-phenylethyl)amino]dithiole-3-thione?
The canonical SMILES for 5-[methyl(2-phenylethyl)amino]dithiole-3-thione is CN(CCc1ccccc1)c1cc(=S)ss1.
What is the InChIKey of 5-[methyl(2-phenylethyl)amino]dithiole-3-thione?
The InChIKey is VQUNYLQZLNTJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS3/c1-13(11-9-12(14)16-15-11)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 5-[methyl(2-phenylethyl)amino]dithiole-3-thione?
5-[methyl(2-phenylethyl)amino]dithiole-3-thione has a molecular weight of 267.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2-phenylethyl)amino]dithiole-3-thione is sourced from PubChem (CID 13150958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).