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

C11H12ClN3S — CID 82360112

IUPAC2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCc1cc(-c2nnc(CCN)s2)ccc1Cl
InChIInChI=1S/C11H12ClN3S/c1-7-6-8(2-3-9(7)12)11-15-14-10(16-11)4-5-13/h2-3,6H,4-5,13H2,1H3
InChIKeyWDWLDCZZIHFRNT-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.67
Rot. Bonds3

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

2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 82360112) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID82360112
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCc1cc(-c2nnc(CCN)s2)ccc1Cl
InChIInChI=1S/C11H12ClN3S/c1-7-6-8(2-3-9(7)12)11-15-14-10(16-11)4-5-13/h2-3,6H,4-5,13H2,1H3
InChIKeyWDWLDCZZIHFRNT-UHFFFAOYSA-N
XLogP2.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 82360112) is 2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is Cc1cc(-c2nnc(CCN)s2)ccc1Cl.
What is the InChIKey of 2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is WDWLDCZZIHFRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-7-6-8(2-3-9(7)12)11-15-14-10(16-11)4-5-13/h2-3,6H,4-5,13H2,1H3.
What are the key properties of 2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 253.76 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 82360112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).