5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine

C9H8ClN3S2 — CID 659767

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C9H8ClN3S2/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKeyPDYXBWJMJLMTKB-UHFFFAOYSA-N
MW257.77 g/mol
LogP3.07
Rot. Bonds3

About 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine

5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 659767) has the molecular formula C9H8ClN3S2 and a molecular weight of 257.77 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
PubChem CID659767
Molecular FormulaC9H8ClN3S2
Molecular Weight257.77 g/mol
Exact Mass256.98
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C9H8ClN3S2/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKeyPDYXBWJMJLMTKB-UHFFFAOYSA-N
XLogP3.07
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine (CID 659767) is 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(CSc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PDYXBWJMJLMTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S2/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13).
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 257.77 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 659767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).