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

C12H12N4S — CID 104716748

IUPAC2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncsc1CNc1cccc(C#N)c1N
InChIInChI=1S/C12H12N4S/c1-8-11(17-7-16-8)6-15-10-4-2-3-9(5-13)12(10)14/h2-4,7,15H,6,14H2,1H3
InChIKeyQTULXDCNZNGTGP-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.52
Rot. Bonds3

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

2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (PubChem CID 104716748) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
PubChem CID104716748
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
SMILESCc1ncsc1CNc1cccc(C#N)c1N
InChIInChI=1S/C12H12N4S/c1-8-11(17-7-16-8)6-15-10-4-2-3-9(5-13)12(10)14/h2-4,7,15H,6,14H2,1H3
InChIKeyQTULXDCNZNGTGP-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

2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113323976
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 104717167
2-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 75356106
2-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 63280801
2-methyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,4-diamine
CID 63280783
2-amino-3-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzonitrile
CID 104716936
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 55170334
5-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyridine-3-carbonitrile
CID 103468421
2-amino-3-[(4-bromophenyl)methylamino]benzonitrile
CID 104716264
2-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 104716595
2-amino-3-(pyridazin-3-ylmethylamino)benzonitrile
CID 106894766
2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-2,3-diamine
CID 63280474

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile (CID 104716748) is 2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is Cc1ncsc1CNc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
The InChIKey is QTULXDCNZNGTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8-11(17-7-16-8)6-15-10-4-2-3-9(5-13)12(10)14/h2-4,7,15H,6,14H2,1H3.
What are the key properties of 2-amino-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile?
2-amino-3-[(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-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 104716748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).