2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine

C15H18N2OS — CID 79957578

IUPAC2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine
SMILESCC1SCCCC1Nc1ccc(-c2cnco2)cc1
InChIInChI=1S/C15H18N2OS/c1-11-14(3-2-8-19-11)17-13-6-4-12(5-7-13)15-9-16-10-18-15/h4-7,9-11,14,17H,2-3,8H2,1H3
InChIKeyVFOSNKAKWRRGPY-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.04
Rot. Bonds3

About 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine

2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine (PubChem CID 79957578) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine
PubChem CID79957578
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine
SMILESCC1SCCCC1Nc1ccc(-c2cnco2)cc1
InChIInChI=1S/C15H18N2OS/c1-11-14(3-2-8-19-11)17-13-6-4-12(5-7-13)15-9-16-10-18-15/h4-7,9-11,14,17H,2-3,8H2,1H3
InChIKeyVFOSNKAKWRRGPY-UHFFFAOYSA-N
XLogP4.04
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine (CID 79957578) is 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine is CC1SCCCC1Nc1ccc(-c2cnco2)cc1.
What is the InChIKey of 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine?
The InChIKey is VFOSNKAKWRRGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-11-14(3-2-8-19-11)17-13-6-4-12(5-7-13)15-9-16-10-18-15/h4-7,9-11,14,17H,2-3,8H2,1H3.
What are the key properties of 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine?
2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine has a molecular weight of 274.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79957578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).