5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine

C12H15N3S2 — CID 28861737

IUPAC5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(SCCCc2nnc(N)s2)cc1
InChIInChI=1S/C12H15N3S2/c1-9-4-6-10(7-5-9)16-8-2-3-11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3,(H2,13,15)
InChIKeyKLBAQXYNXUEEBP-UHFFFAOYSA-N
MW265.41 g/mol
LogP3.15
Rot. Bonds5

About 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine

5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine (PubChem CID 28861737) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine
PubChem CID28861737
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(SCCCc2nnc(N)s2)cc1
InChIInChI=1S/C12H15N3S2/c1-9-4-6-10(7-5-9)16-8-2-3-11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3,(H2,13,15)
InChIKeyKLBAQXYNXUEEBP-UHFFFAOYSA-N
XLogP3.15
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-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-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine (CID 28861737) is 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(SCCCc2nnc(N)s2)cc1.
What is the InChIKey of 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KLBAQXYNXUEEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-9-4-6-10(7-5-9)16-8-2-3-11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3,(H2,13,15).
What are the key properties of 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine?
5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 265.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylphenyl)sulfanylpropyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 28861737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).