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

C11H12ClN3S2 — CID 81159748

IUPAC2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2ccc(CCN)cc2Cl)s1
InChIInChI=1S/C11H12ClN3S2/c1-7-14-15-11(16-7)17-10-3-2-8(4-5-13)6-9(10)12/h2-3,6H,4-5,13H2,1H3
InChIKeyKHVGCTHKVSEGOW-UHFFFAOYSA-N
MW285.83 g/mol
LogP3.15
Rot. Bonds4

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

2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 81159748) has the molecular formula C11H12ClN3S2 and a molecular weight of 285.83 g/mol. Its IUPAC name is 2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID81159748
Molecular FormulaC11H12ClN3S2
Molecular Weight285.83 g/mol
Exact Mass285.02
IUPAC Name2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1nnc(Sc2ccc(CCN)cc2Cl)s1
InChIInChI=1S/C11H12ClN3S2/c1-7-14-15-11(16-7)17-10-3-2-8(4-5-13)6-9(10)12/h2-3,6H,4-5,13H2,1H3
InChIKeyKHVGCTHKVSEGOW-UHFFFAOYSA-N
XLogP3.15
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.83
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine (CID 81159748) is 2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1nnc(Sc2ccc(CCN)cc2Cl)s1.
What is the InChIKey of 2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is KHVGCTHKVSEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S2/c1-7-14-15-11(16-7)17-10-3-2-8(4-5-13)6-9(10)12/h2-3,6H,4-5,13H2,1H3.
What are the key properties of 2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine?
2-[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 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 81159748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).