3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile

C14H15N3S — CID 86278738

IUPAC3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile
SMILESCCCCNc1nsc(-c2ccccc2)c1C#N
InChIInChI=1S/C14H15N3S/c1-2-3-9-16-14-12(10-15)13(18-17-14)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyLFTWZXSFNUFESR-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.89
Rot. Bonds5

About 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile

3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile (PubChem CID 86278738) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile
PubChem CID86278738
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile
SMILESCCCCNc1nsc(-c2ccccc2)c1C#N
InChIInChI=1S/C14H15N3S/c1-2-3-9-16-14-12(10-15)13(18-17-14)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyLFTWZXSFNUFESR-UHFFFAOYSA-N
XLogP3.89
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(butylamino)-4-phenylpyridine-3,5-dicarbonitrile
CID 13359707
3-(cyanomethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile
CID 5271969
2-(butylamino)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 102449546
2-amino-6-(butylamino)benzonitrile
CID 12715720
5-amino-3-(butylamino)-1,2-oxazole-4-carbonitrile
CID 102795776
7-amino-5-(butylamino)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 170452769
N-butyl-5-phenyl-1H-1,2,4-triazol-3-amine
CID 4266546
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
1,1'-biphenyl;pentanenitrile
CID 161141924
3-(butylamino)-5,6-dimethylpyrazine-2-carbonitrile
CID 134914335
7-amino-5-(butylamino)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 170452748

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile (CID 86278738) is 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile is CCCCNc1nsc(-c2ccccc2)c1C#N.
What is the InChIKey of 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile?
The InChIKey is LFTWZXSFNUFESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-2-3-9-16-14-12(10-15)13(18-17-14)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3,(H,16,17).
What are the key properties of 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile?
3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-phenyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 86278738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).