3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine

C6H10ClN3S2 — CID 66219801

IUPAC3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1nnsc1Cl
InChIInChI=1S/C6H10ClN3S2/c7-6-5(9-10-12-6)4-11-3-1-2-8/h1-4,8H2
InChIKeyXLLWBLQAMUYLCJ-UHFFFAOYSA-N
MW223.75 g/mol
LogP1.77
Rot. Bonds5

About 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine

3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine (PubChem CID 66219801) has the molecular formula C6H10ClN3S2 and a molecular weight of 223.75 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine
PubChem CID66219801
Molecular FormulaC6H10ClN3S2
Molecular Weight223.75 g/mol
Exact Mass223.00
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1nnsc1Cl
InChIInChI=1S/C6H10ClN3S2/c7-6-5(9-10-12-6)4-11-3-1-2-8/h1-4,8H2
InChIKeyXLLWBLQAMUYLCJ-UHFFFAOYSA-N
XLogP1.77
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine (CID 66219801) is 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine is NCCCSCc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine?
The InChIKey is XLLWBLQAMUYLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3S2/c7-6-5(9-10-12-6)4-11-3-1-2-8/h1-4,8H2.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine?
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine has a molecular weight of 223.75 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66219801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).