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

C7H12ClN3S2 — CID 66228871

IUPAC3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1nnsc1Cl
InChIInChI=1S/C7H12ClN3S2/c1-5(2-3-9)12-4-6-7(8)13-11-10-6/h5H,2-4,9H2,1H3
InChIKeyDVIBGUZLYPASGN-UHFFFAOYSA-N
MW237.78 g/mol
LogP2.16
Rot. Bonds5

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

3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine (PubChem CID 66228871) has the molecular formula C7H12ClN3S2 and a molecular weight of 237.78 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine
PubChem CID66228871
Molecular FormulaC7H12ClN3S2
Molecular Weight237.78 g/mol
Exact Mass237.02
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1nnsc1Cl
InChIInChI=1S/C7H12ClN3S2/c1-5(2-3-9)12-4-6-7(8)13-11-10-6/h5H,2-4,9H2,1H3
InChIKeyDVIBGUZLYPASGN-UHFFFAOYSA-N
XLogP2.16
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.78
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine (CID 66228871) is 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine?
The InChIKey is DVIBGUZLYPASGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3S2/c1-5(2-3-9)12-4-6-7(8)13-11-10-6/h5H,2-4,9H2,1H3.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine?
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine has a molecular weight of 237.78 g/mol, XLogP of 2.16, 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]butan-1-amine is sourced from PubChem (CID 66228871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).