2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile

C12H19N3S — CID 103097458

IUPAC2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)C(CN)c1csc(C(C)(C)C#N)n1
InChIInChI=1S/C12H19N3S/c1-8(2)9(5-13)10-6-16-11(15-10)12(3,4)7-14/h6,8-9H,5,13H2,1-4H3
InChIKeySOMMTKQIRHCKFA-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.64
Rot. Bonds4

About 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile

2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 103097458) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID103097458
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)C(CN)c1csc(C(C)(C)C#N)n1
InChIInChI=1S/C12H19N3S/c1-8(2)9(5-13)10-6-16-11(15-10)12(3,4)7-14/h6,8-9H,5,13H2,1-4H3
InChIKeySOMMTKQIRHCKFA-UHFFFAOYSA-N
XLogP2.64
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097424
2-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]-3-methylbutan-1-amine
CID 102929481
2-amino-2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 103097346
2-methyl-2-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanenitrile
CID 116865207
2-[4-(3-aminopentan-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097442
2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097439
2-methyl-2-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097202
2-(4-propan-2-yl-1,3-thiazol-2-yl)propan-2-amine
CID 61337262
2-[2-(2-ethoxypropan-2-yl)-1,3-thiazol-4-yl]propan-1-amine
CID 102929390
3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485638
1-[2-(2-fluoropropan-2-yl)-1,3-thiazol-4-yl]ethanamine
CID 84770829
2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 103097342

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 103097458) is 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile is CC(C)C(CN)c1csc(C(C)(C)C#N)n1.
What is the InChIKey of 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is SOMMTKQIRHCKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-8(2)9(5-13)10-6-16-11(15-10)12(3,4)7-14/h6,8-9H,5,13H2,1-4H3.
What are the key properties of 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 237.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 103097458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).