2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

C9H11F3N4S — CID 139660245

IUPAC2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)NN(C)c1nc(C(F)(F)F)c(C#N)s1
InChIInChI=1S/C9H11F3N4S/c1-5(2)15-16(3)8-14-7(9(10,11)12)6(4-13)17-8/h5,15H,1-3H3
InChIKeyNEMJLJWGOZFBDL-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.38
Rot. Bonds3

About 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139660245) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
PubChem CID139660245
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)NN(C)c1nc(C(F)(F)F)c(C#N)s1
InChIInChI=1S/C9H11F3N4S/c1-5(2)15-16(3)8-14-7(9(10,11)12)6(4-13)17-8/h5,15H,1-3H3
InChIKeyNEMJLJWGOZFBDL-UHFFFAOYSA-N
XLogP2.38
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-(dimethylamino)-1,3-thiazole-5-carbonitrile
CID 13144618
4-chloro-2-[2-hydroxypropyl(methyl)amino]-1,3-thiazole-5-carbonitrile
CID 130481050
N-[[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 56999611
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile
CID 82438970
[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl] thiocyanate
CID 22717672
4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carbonitrile
CID 13144617
N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]formamide;N,2-dimethyl-N-methylsulfanylaniline
CID 176993616
2-[4-(3,5-dioxo-4-tricyclo[5.2.2.02,6]undecanyl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 91016836
N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
CID 176993588
2-[4-(3,5-dioxo-10-oxatricyclo[5.2.1.02,6]decan-4-yl)-3,5-dimethylphenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
CID 91365828
6-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 66476214
2-(2,4-dimethylanilino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79874745

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (CID 139660245) is 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is CC(C)NN(C)c1nc(C(F)(F)F)c(C#N)s1.
What is the InChIKey of 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is NEMJLJWGOZFBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c1-5(2)15-16(3)8-14-7(9(10,11)12)6(4-13)17-8/h5,15H,1-3H3.
What are the key properties of 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 264.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(propan-2-ylamino)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139660245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).