1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine

C13H17N3OS — CID 66063975

IUPAC1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCc1ccc(SCc2noc(CC(C)N)n2)cc1
InChIInChI=1S/C13H17N3OS/c1-9-3-5-11(6-4-9)18-8-12-15-13(17-16-12)7-10(2)14/h3-6,10H,7-8,14H2,1-2H3
InChIKeyQDNCEEHSOQUULQ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.56
Rot. Bonds5

About 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine

1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 66063975) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID66063975
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCc1ccc(SCc2noc(CC(C)N)n2)cc1
InChIInChI=1S/C13H17N3OS/c1-9-3-5-11(6-4-9)18-8-12-15-13(17-16-12)7-10(2)14/h3-6,10H,7-8,14H2,1-2H3
InChIKeyQDNCEEHSOQUULQ-UHFFFAOYSA-N
XLogP2.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 66063975) is 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine is Cc1ccc(SCc2noc(CC(C)N)n2)cc1.
What is the InChIKey of 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is QDNCEEHSOQUULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-3-5-11(6-4-9)18-8-12-15-13(17-16-12)7-10(2)14/h3-6,10H,7-8,14H2,1-2H3.
What are the key properties of 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine?
1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 263.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 66063975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).