5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine

C12H22N4S — CID 79958732

IUPAC5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine
SMILESCn1cnnc1CCNC1CSCC(C)(C)C1
InChIInChI=1S/C12H22N4S/c1-12(2)6-10(7-17-8-12)13-5-4-11-15-14-9-16(11)3/h9-10,13H,4-8H2,1-3H3
InChIKeyASKPDMBMRVQICW-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.48
Rot. Bonds4

About 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine

5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine (PubChem CID 79958732) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine
PubChem CID79958732
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine
SMILESCn1cnnc1CCNC1CSCC(C)(C)C1
InChIInChI=1S/C12H22N4S/c1-12(2)6-10(7-17-8-12)13-5-4-11-15-14-9-16(11)3/h9-10,13H,4-8H2,1-3H3
InChIKeyASKPDMBMRVQICW-UHFFFAOYSA-N
XLogP1.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]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-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine (CID 79958732) is 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine is Cn1cnnc1CCNC1CSCC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine?
The InChIKey is ASKPDMBMRVQICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-12(2)6-10(7-17-8-12)13-5-4-11-15-14-9-16(11)3/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine?
5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine has a molecular weight of 254.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-3-amine is sourced from PubChem (CID 79958732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).