3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine

C7H13N3OS — CID 106393083

IUPAC3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine
SMILESCSCCCNCc1ncon1
InChIInChI=1S/C7H13N3OS/c1-12-4-2-3-8-5-7-9-6-11-10-7/h6,8H,2-5H2,1H3
InChIKeyVZCYMJPJQCFXGA-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.91
Rot. Bonds6

About 3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine

3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine (PubChem CID 106393083) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine
PubChem CID106393083
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine
SMILESCSCCCNCc1ncon1
InChIInChI=1S/C7H13N3OS/c1-12-4-2-3-8-5-7-9-6-11-10-7/h6,8H,2-5H2,1H3
InChIKeyVZCYMJPJQCFXGA-UHFFFAOYSA-N
XLogP0.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.91
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-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine (CID 106393083) is 3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine is CSCCCNCc1ncon1.
What is the InChIKey of 3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine?
The InChIKey is VZCYMJPJQCFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-12-4-2-3-8-5-7-9-6-11-10-7/h6,8H,2-5H2,1H3.
What are the key properties of 3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine?
3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine has a molecular weight of 187.27 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 106393083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).