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

C16H20N2OS — CID 79948357

IUPAC4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine
SMILESCC1(C)CCSCC1Nc1cccc(-c2cnco2)c1
InChIInChI=1S/C16H20N2OS/c1-16(2)6-7-20-10-15(16)18-13-5-3-4-12(8-13)14-9-17-11-19-14/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3
InChIKeyVWPHTWDIOFLSJW-UHFFFAOYSA-N
MW288.42 g/mol
LogP4.29
Rot. Bonds3

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

4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine (PubChem CID 79948357) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine
PubChem CID79948357
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine
SMILESCC1(C)CCSCC1Nc1cccc(-c2cnco2)c1
InChIInChI=1S/C16H20N2OS/c1-16(2)6-7-20-10-15(16)18-13-5-3-4-12(8-13)14-9-17-11-19-14/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3
InChIKeyVWPHTWDIOFLSJW-UHFFFAOYSA-N
XLogP4.29
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine (CID 79948357) is 4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine is CC1(C)CCSCC1Nc1cccc(-c2cnco2)c1.
What is the InChIKey of 4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine?
The InChIKey is VWPHTWDIOFLSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-16(2)6-7-20-10-15(16)18-13-5-3-4-12(8-13)14-9-17-11-19-14/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine?
4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine has a molecular weight of 288.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]thian-3-amine is sourced from PubChem (CID 79948357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).