1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine

C11H12ClN3S2 — CID 62911755

IUPAC1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2ccc(C(C)N)cc2Cl)s1
InChIInChI=1S/C11H12ClN3S2/c1-6(13)8-3-4-10(9(12)5-8)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3
InChIKeyVAXGFCFRHYFQEU-UHFFFAOYSA-N
MW285.83 g/mol
LogP3.67
Rot. Bonds3

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

1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 62911755) has the molecular formula C11H12ClN3S2 and a molecular weight of 285.83 g/mol. Its IUPAC name is 1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID62911755
Molecular FormulaC11H12ClN3S2
Molecular Weight285.83 g/mol
Exact Mass285.02
IUPAC Name1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2ccc(C(C)N)cc2Cl)s1
InChIInChI=1S/C11H12ClN3S2/c1-6(13)8-3-4-10(9(12)5-8)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3
InChIKeyVAXGFCFRHYFQEU-UHFFFAOYSA-N
XLogP3.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 81159748
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butan-2-amine
CID 81159584
1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 62912969
3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde
CID 81159058
(1R)-1-[3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923297
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
2-chloro-5-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115555574
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63532150
(1R)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanol
CID 78951532

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (CID 62911755) is 1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1nnc(Sc2ccc(C(C)N)cc2Cl)s1.
What is the InChIKey of 1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is VAXGFCFRHYFQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S2/c1-6(13)8-3-4-10(9(12)5-8)17-11-15-14-7(2)16-11/h3-6H,13H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 285.83 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 62911755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).