4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile

C13H12ClN3S — CID 106595486

IUPAC4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile
SMILESCc1cccc(CCNc2nc(Cl)c(C#N)s2)c1
InChIInChI=1S/C13H12ClN3S/c1-9-3-2-4-10(7-9)5-6-16-13-17-12(14)11(8-15)18-13/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyZLQTULSJMKMOBY-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.63
Rot. Bonds4

About 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile

4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 106595486) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile
PubChem CID106595486
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile
SMILESCc1cccc(CCNc2nc(Cl)c(C#N)s2)c1
InChIInChI=1S/C13H12ClN3S/c1-9-3-2-4-10(7-9)5-6-16-13-17-12(14)11(8-15)18-13/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyZLQTULSJMKMOBY-UHFFFAOYSA-N
XLogP3.63
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile
CID 3813841
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
6-chloro-2-N-[2-(3-methylphenyl)ethyl]pyridine-2,3-diamine
CID 115474071
4-chloro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-1,3-thiazole-5-carbonitrile
CID 106595442
4,6-dimethyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-2-amine
CID 62313023
3-chloro-N-[2-(3-methylphenyl)ethyl]aniline
CID 68835949
2-chloro-6-methyl-N-[2-(3-methylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 103321462
4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile
CID 106596127
2,5-dichloro-N-[2-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 79631877
3-amino-2-[2-(3-methylphenyl)ethylamino]pyridine-4-carbonitrile
CID 82816750
1,3-dimethyl-5-[2-(3-methylphenyl)ethylamino]pyrazole-4-carbonitrile
CID 63756642
4-N-[2-(3-methylphenyl)ethyl]benzene-1,2,4-triamine
CID 106750720

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile (CID 106595486) is 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile is Cc1cccc(CCNc2nc(Cl)c(C#N)s2)c1.
What is the InChIKey of 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is ZLQTULSJMKMOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-9-3-2-4-10(7-9)5-6-16-13-17-12(14)11(8-15)18-13/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 277.78 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(3-methylphenyl)ethylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).