2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile

C9H12N2S — CID 82433582

IUPAC2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile
SMILESCCc1nc(C(C)C)c(C#N)s1
InChIInChI=1S/C9H12N2S/c1-4-8-11-9(6(2)3)7(5-10)12-8/h6H,4H2,1-3H3
InChIKeyNLJVXVCTMZUVMH-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.70
Rot. Bonds2

About 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile

2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile (PubChem CID 82433582) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile
PubChem CID82433582
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile
SMILESCCc1nc(C(C)C)c(C#N)s1
InChIInChI=1S/C9H12N2S/c1-4-8-11-9(6(2)3)7(5-10)12-8/h6H,4H2,1-3H3
InChIKeyNLJVXVCTMZUVMH-UHFFFAOYSA-N
XLogP2.70
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile (CID 82433582) is 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile is CCc1nc(C(C)C)c(C#N)s1.
What is the InChIKey of 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
The InChIKey is NLJVXVCTMZUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-4-8-11-9(6(2)3)7(5-10)12-8/h6H,4H2,1-3H3.
What are the key properties of 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile?
2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile has a molecular weight of 180.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-propan-2-yl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82433582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).