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

C12H14ClN3S — CID 82890680

IUPAC1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(-c2cc(Cl)ccc2C)s1
InChIInChI=1S/C12H14ClN3S/c1-3-10(14)12-16-15-11(17-12)9-6-8(13)5-4-7(9)2/h4-6,10H,3,14H2,1-2H3
InChIKeyWOZLLTXSYXKWRK-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.58
Rot. Bonds3

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

1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 82890680) has the molecular formula C12H14ClN3S and a molecular weight of 267.78 g/mol. Its IUPAC name is 1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID82890680
Molecular FormulaC12H14ClN3S
Molecular Weight267.78 g/mol
Exact Mass267.06
IUPAC Name1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(-c2cc(Cl)ccc2C)s1
InChIInChI=1S/C12H14ClN3S/c1-3-10(14)12-16-15-11(17-12)9-6-8(13)5-4-7(9)2/h4-6,10H,3,14H2,1-2H3
InChIKeyWOZLLTXSYXKWRK-UHFFFAOYSA-N
XLogP3.58
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-Phenylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 13684149
2-(4-Chloro-2-methylphenyl)-5-(difluoromethyl)-1,3,4-thiadiazole
CID 164062545
2-(4-Chlorophenyl)-5-propyl-1,3,4-thiadiazole
CID 134956045
1-[5-(2-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 65703318
1-[5-(5-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 65703326
N-[[5-(5-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 65703638
1-[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 65703746
N-[[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 65703833
1-[5-(2-chloro-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 65703947
N-[1-[5-(2-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 65703956
1-[5-(4-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 65703974
N-[[5-(2-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 65704038

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 82890680) is 1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is CCC(N)c1nnc(-c2cc(Cl)ccc2C)s1.
What is the InChIKey of 1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is WOZLLTXSYXKWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-3-10(14)12-16-15-11(17-12)9-6-8(13)5-4-7(9)2/h4-6,10H,3,14H2,1-2H3.
What are the key properties of 1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 267.78 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 82890680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).