2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile

C12H19N3S — CID 103097439

IUPAC2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCCC(C)NCc1csc(C(C)(C)C#N)n1
InChIInChI=1S/C12H19N3S/c1-5-9(2)14-6-10-7-16-11(15-10)12(3,4)8-13/h7,9,14H,5-6H2,1-4H3
InChIKeyZBSDUXGZZVODGS-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.83
Rot. Bonds5

About 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile

2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 103097439) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID103097439
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCCC(C)NCc1csc(C(C)(C)C#N)n1
InChIInChI=1S/C12H19N3S/c1-5-9(2)14-6-10-7-16-11(15-10)12(3,4)8-13/h7,9,14H,5-6H2,1-4H3
InChIKeyZBSDUXGZZVODGS-UHFFFAOYSA-N
XLogP2.83
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanenitrile
CID 116865207
N-[[2-(3-ethoxypentan-3-yl)-1,3-thiazol-4-yl]methyl]butan-2-amine
CID 102929510
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-methylpentan-2-amine
CID 115715580
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639877
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111436836
3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485638
N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 82515815
2-[4-(3-aminopentan-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097442
2-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097424
(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
2-[4-(1-amino-3-methylbutan-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097458
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 103097439) is 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile is CCC(C)NCc1csc(C(C)(C)C#N)n1.
What is the InChIKey of 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is ZBSDUXGZZVODGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-5-9(2)14-6-10-7-16-11(15-10)12(3,4)8-13/h7,9,14H,5-6H2,1-4H3.
What are the key properties of 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 237.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 103097439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).