3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine

C7H12ClN3S2 — CID 66227721

IUPAC3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1nnsc1Cl
InChIInChI=1S/C7H12ClN3S2/c1-5(2-9)3-12-4-6-7(8)13-11-10-6/h5H,2-4,9H2,1H3
InChIKeyXUEVYVKSJWVIQD-UHFFFAOYSA-N
MW237.78 g/mol
LogP2.02
Rot. Bonds5

About 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine

3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine (PubChem CID 66227721) has the molecular formula C7H12ClN3S2 and a molecular weight of 237.78 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine
PubChem CID66227721
Molecular FormulaC7H12ClN3S2
Molecular Weight237.78 g/mol
Exact Mass237.02
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1nnsc1Cl
InChIInChI=1S/C7H12ClN3S2/c1-5(2-9)3-12-4-6-7(8)13-11-10-6/h5H,2-4,9H2,1H3
InChIKeyXUEVYVKSJWVIQD-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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]-2-methylpropan-1-amine?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine (CID 66227721) is 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine is CC(CN)CSCc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine?
The InChIKey is XUEVYVKSJWVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3S2/c1-5(2-9)3-12-4-6-7(8)13-11-10-6/h5H,2-4,9H2,1H3.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine?
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine has a molecular weight of 237.78 g/mol, XLogP of 2.02, 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]-2-methylpropan-1-amine is sourced from PubChem (CID 66227721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).