4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile

C13H12N4S — CID 2455890

IUPAC4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile
SMILESC/N=c1\scc(C)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C13H12N4S/c1-10-9-18-13(15-2)17(10)16-8-12-5-3-11(7-14)4-6-12/h3-6,8-9H,1-2H3/b15-13-,16-8?
InChIKeySQJVMCLJTUSWBE-KZTBFIMMSA-N
MW256.33 g/mol
LogP2.14
Rot. Bonds2

About 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile

4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile (PubChem CID 2455890) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile
PubChem CID2455890
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile
SMILESC/N=c1\scc(C)n1N=Cc1ccc(C#N)cc1
InChIInChI=1S/C13H12N4S/c1-10-9-18-13(15-2)17(10)16-8-12-5-3-11(7-14)4-6-12/h3-6,8-9H,1-2H3/b15-13-,16-8?
InChIKeySQJVMCLJTUSWBE-KZTBFIMMSA-N
XLogP2.14
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-benzylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23882028
4-[(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23798582
4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 2393563
4-[(2-phenylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 23910735
4-[[4-(4-chlorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23963868
3-(1H-indol-3-ylmethylideneamino)-N,4-dimethyl-1,3-thiazol-2-imine
CID 135676704
4-[[4-(2,5-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 23857230
N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23850330
(E)-N-methyl-4-(4-methylphenyl)-3-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904796
4-[(Z)-[4-(4-fluorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 7975619
4-[[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2457453
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 6906107

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile (CID 2455890) is 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile is C/N=c1\scc(C)n1N=Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile?
The InChIKey is SQJVMCLJTUSWBE-KZTBFIMMSA-N. The full InChI is InChI=1S/C13H12N4S/c1-10-9-18-13(15-2)17(10)16-8-12-5-3-11(7-14)4-6-12/h3-6,8-9H,1-2H3/b15-13-,16-8?.
What are the key properties of 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile?
4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile is sourced from PubChem (CID 2455890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).