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

C13H17N3OS — CID 9170743

IUPAC3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCc1ccc(CSc2nnc(CCCN)o2)cc1
InChIInChI=1S/C13H17N3OS/c1-10-4-6-11(7-5-10)9-18-13-16-15-12(17-13)3-2-8-14/h4-7H,2-3,8-9,14H2,1H3
InChIKeyZGOAERGDTOSBHD-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.56
Rot. Bonds6

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

3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 9170743) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID9170743
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCc1ccc(CSc2nnc(CCCN)o2)cc1
InChIInChI=1S/C13H17N3OS/c1-10-4-6-11(7-5-10)9-18-13-16-15-12(17-13)3-2-8-14/h4-7H,2-3,8-9,14H2,1H3
InChIKeyZGOAERGDTOSBHD-UHFFFAOYSA-N
XLogP2.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 9170743) is 3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is Cc1ccc(CSc2nnc(CCCN)o2)cc1.
What is the InChIKey of 3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is ZGOAERGDTOSBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10-4-6-11(7-5-10)9-18-13-16-15-12(17-13)3-2-8-14/h4-7H,2-3,8-9,14H2,1H3.
What are the key properties of 3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 263.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 9170743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).