4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile

C12H12N4S — CID 113444131

IUPAC4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2cc(C#N)ccc2N)s1
InChIInChI=1S/C12H12N4S/c1-8-15-6-10(17-8)7-16-12-4-9(5-13)2-3-11(12)14/h2-4,6,16H,7,14H2,1H3
InChIKeyWHPUFEOCKDFWGC-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.52
Rot. Bonds3

About 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile

4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 113444131) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
PubChem CID113444131
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2cc(C#N)ccc2N)s1
InChIInChI=1S/C12H12N4S/c1-8-15-6-10(17-8)7-16-12-4-9(5-13)2-3-11(12)14/h2-4,6,16H,7,14H2,1H3
InChIKeyWHPUFEOCKDFWGC-UHFFFAOYSA-N
XLogP2.52
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
CID 104713538
4-fluoro-5-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 103590044
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 106369993
3-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzonitrile
CID 61281030
2-chloro-4-cyano-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103989194
2-chloro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 62500593
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 113444132
4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 63597658
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
5-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]furan-2-carbonitrile
CID 115653351
2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridine-2,3-diamine
CID 61282550

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (CID 113444131) is 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is Cc1ncc(CNc2cc(C#N)ccc2N)s1.
What is the InChIKey of 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is WHPUFEOCKDFWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8-15-6-10(17-8)7-16-12-4-9(5-13)2-3-11(12)14/h2-4,6,16H,7,14H2,1H3.
What are the key properties of 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 113444131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).