5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine

C5H8ClN3S — CID 19932963

IUPAC5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCCl)s1
InChIInChI=1S/C5H8ClN3S/c6-3-1-2-4-8-9-5(7)10-4/h1-3H2,(H2,7,9)
InChIKeyIUHFEYROBNRTEL-UHFFFAOYSA-N
MW177.66 g/mol
LogP1.29
Rot. Bonds3

About 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine

5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 19932963) has the molecular formula C5H8ClN3S and a molecular weight of 177.66 g/mol. Its IUPAC name is 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine
PubChem CID19932963
Molecular FormulaC5H8ClN3S
Molecular Weight177.66 g/mol
Exact Mass177.01
IUPAC Name5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCCl)s1
InChIInChI=1S/C5H8ClN3S/c6-3-1-2-4-8-9-5(7)10-4/h1-3H2,(H2,7,9)
InChIKeyIUHFEYROBNRTEL-UHFFFAOYSA-N
XLogP1.29
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.66
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine (CID 19932963) is 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(CCCCl)s1.
What is the InChIKey of 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IUHFEYROBNRTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3S/c6-3-1-2-4-8-9-5(7)10-4/h1-3H2,(H2,7,9).
What are the key properties of 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine?
5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 177.66 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 19932963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).