5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine

C15H23NS — CID 79955600

IUPAC5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
SMILESCc1ccc(CNC2CSCC(C)(C)C2)cc1
InChIInChI=1S/C15H23NS/c1-12-4-6-13(7-5-12)9-16-14-8-15(2,3)11-17-10-14/h4-7,14,16H,8-11H2,1-3H3
InChIKeyLSRKDDFTQYTFJS-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.62
Rot. Bonds3

About 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine

5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine (PubChem CID 79955600) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
PubChem CID79955600
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
SMILESCc1ccc(CNC2CSCC(C)(C)C2)cc1
InChIInChI=1S/C15H23NS/c1-12-4-6-13(7-5-12)9-16-14-8-15(2,3)11-17-10-14/h4-7,14,16H,8-11H2,1-3H3
InChIKeyLSRKDDFTQYTFJS-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-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 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine (CID 79955600) is 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine is Cc1ccc(CNC2CSCC(C)(C)C2)cc1.
What is the InChIKey of 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine?
The InChIKey is LSRKDDFTQYTFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-12-4-6-13(7-5-12)9-16-14-8-15(2,3)11-17-10-14/h4-7,14,16H,8-11H2,1-3H3.
What are the key properties of 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine?
5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine has a molecular weight of 249.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine is sourced from PubChem (CID 79955600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).