3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C12H14ClN3S — CID 106864411

IUPAC3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCc1ccc(-c2nnc(CCCN)s2)c(Cl)c1
InChIInChI=1S/C12H14ClN3S/c1-8-4-5-9(10(13)7-8)12-16-15-11(17-12)3-2-6-14/h4-5,7H,2-3,6,14H2,1H3
InChIKeyRNUFJRUHNRPRGU-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.06
Rot. Bonds4

About 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 106864411) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID106864411
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCc1ccc(-c2nnc(CCCN)s2)c(Cl)c1
InChIInChI=1S/C12H14ClN3S/c1-8-4-5-9(10(13)7-8)12-16-15-11(17-12)3-2-6-14/h4-5,7H,2-3,6,14H2,1H3
InChIKeyRNUFJRUHNRPRGU-UHFFFAOYSA-N
XLogP3.06
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-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

Related Compounds

3-[5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 107966914
3-[5-(5-chlorofuran-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 106690471
3-[5-(2-bromo-5-iodophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114026677
2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360112
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623
2-[5-(5-tert-butyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 98019634
2-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80502983
[5-(3-chloro-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 66473705
2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 114025393
4-(2-chloro-4-methylphenyl)-5-methylthiadiazole
CID 71017980
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
2-(3-chloro-2-fluorophenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 81262237

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 106864411) is 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is Cc1ccc(-c2nnc(CCCN)s2)c(Cl)c1.
What is the InChIKey of 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is RNUFJRUHNRPRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-8-4-5-9(10(13)7-8)12-16-15-11(17-12)3-2-6-14/h4-5,7H,2-3,6,14H2,1H3.
What are the key properties of 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 267.79 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-4-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 106864411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).