5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile

C16H19N3OS — CID 16727874

IUPAC5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCC(C)c1cccc(C(C)C)c1Nc1s[nH]c(=O)c1C#N
InChIInChI=1S/C16H19N3OS/c1-9(2)11-6-5-7-12(10(3)4)14(11)18-16-13(8-17)15(20)19-21-16/h5-7,9-10,18H,1-4H3,(H,19,20)
InChIKeyIRBUEZYAMUVDIZ-UHFFFAOYSA-N
MW301.42 g/mol
LogP4.30
Rot. Bonds4

About 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 16727874) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID16727874
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCC(C)c1cccc(C(C)C)c1Nc1s[nH]c(=O)c1C#N
InChIInChI=1S/C16H19N3OS/c1-9(2)11-6-5-7-12(10(3)4)14(11)18-16-13(8-17)15(20)19-21-16/h5-7,9-10,18H,1-4H3,(H,19,20)
InChIKeyIRBUEZYAMUVDIZ-UHFFFAOYSA-N
XLogP4.30
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 16727874) is 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is CC(C)c1cccc(C(C)C)c1Nc1s[nH]c(=O)c1C#N.
What is the InChIKey of 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is IRBUEZYAMUVDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-9(2)11-6-5-7-12(10(3)4)14(11)18-16-13(8-17)15(20)19-21-16/h5-7,9-10,18H,1-4H3,(H,19,20).
What are the key properties of 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 301.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-di(propan-2-yl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 16727874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).