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

C12H12N4S — CID 113323976

IUPAC2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncsc1CNc1ccc(N)c(C#N)c1
InChIInChI=1S/C12H12N4S/c1-8-12(17-7-16-8)6-15-10-2-3-11(14)9(4-10)5-13/h2-4,7,15H,6,14H2,1H3
InChIKeyYPMLWKBBIHOMMZ-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.52
Rot. Bonds3

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

2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 113323976) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
PubChem CID113323976
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncsc1CNc1ccc(N)c(C#N)c1
InChIInChI=1S/C12H12N4S/c1-8-12(17-7-16-8)6-15-10-2-3-11(14)9(4-10)5-13/h2-4,7,15H,6,14H2,1H3
InChIKeyYPMLWKBBIHOMMZ-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

4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine
CID 63677781
2-amino-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 113323900
2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 104716748
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524
5-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyridine-3-carbonitrile
CID 103468421
2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 113323939
2-amino-5-[(1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 112668286
2-amino-5-(pyridin-4-ylmethylamino)benzonitrile
CID 113323799
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
2-amino-5-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 115499504

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (CID 113323976) is 2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is Cc1ncsc1CNc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is YPMLWKBBIHOMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8-12(17-7-16-8)6-15-10-2-3-11(14)9(4-10)5-13/h2-4,7,15H,6,14H2,1H3.
What are the key properties of 2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
2-amino-5-[(4-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 2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 113323976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).