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

C11H12ClN3S — CID 107101149

IUPAC1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCc1c(Cl)cccc1-c1nnc(C(C)N)s1
InChIInChI=1S/C11H12ClN3S/c1-6-8(4-3-5-9(6)12)11-15-14-10(16-11)7(2)13/h3-5,7H,13H2,1-2H3
InChIKeyPTUINSNDDFULSK-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.19
Rot. Bonds2

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

1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 107101149) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID107101149
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCc1c(Cl)cccc1-c1nnc(C(C)N)s1
InChIInChI=1S/C11H12ClN3S/c1-6-8(4-3-5-9(6)12)11-15-14-10(16-11)7(2)13/h3-5,7H,13H2,1-2H3
InChIKeyPTUINSNDDFULSK-UHFFFAOYSA-N
XLogP3.19
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-2-methylphenyl)-5-[chloro(phenyl)methyl]-1,3,4-thiadiazole
CID 107101141
1-[5-(2-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 79205481
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
1-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104672976
1-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107995047
1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81324350
1-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 114376146
[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
CID 81480566
1-[5-(2,5-dibromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 107966917
2-(3-chloro-2-methylphenyl)-1,3-thiazole
CID 57198731
1-(3-chloro-2-methylphenyl)ethanamine;hydrochloride
CID 154878722
[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
CID 81448760

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 107101149) is 1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is Cc1c(Cl)cccc1-c1nnc(C(C)N)s1.
What is the InChIKey of 1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is PTUINSNDDFULSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-6-8(4-3-5-9(6)12)11-15-14-10(16-11)7(2)13/h3-5,7H,13H2,1-2H3.
What are the key properties of 1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 253.76 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 107101149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).