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

C13H13N3S — CID 107106915

IUPAC3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCCc1cscn1
InChIInChI=1S/C13H13N3S/c1-10-3-2-4-11(7-14)13(10)15-6-5-12-8-17-9-16-12/h2-4,8-9,15H,5-6H2,1H3
InChIKeyMEHYYLBBHZBCCQ-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.98
Rot. Bonds4

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

3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile (PubChem CID 107106915) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
PubChem CID107106915
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCCc1cscn1
InChIInChI=1S/C13H13N3S/c1-10-3-2-4-11(7-14)13(10)15-6-5-12-8-17-9-16-12/h2-4,8-9,15H,5-6H2,1H3
InChIKeyMEHYYLBBHZBCCQ-UHFFFAOYSA-N
XLogP2.98
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 56827347
3-Fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 51106887
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)aniline
CID 75378943
2-[(2-Cyclopropyl-1,3-thiazol-4-yl)methylamino]-6-fluorobenzonitrile
CID 56788910
2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylaniline
CID 85713487
3-(2,6-Diethylphenyl)-4,5-dimethyl-1,3-thiazol-3-ium
CID 67438395
2-Fluoro-6-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 53546753
3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 71683836
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-phenylpropane-1,3-diamine
CID 71859812
3-fluoro-4-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 75450170
2-[4-[(2-Cyclopropyl-1,3-thiazol-4-yl)methylamino]phenyl]acetonitrile
CID 75499683
2-[[[(S)-cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]-N,N-dimethylaniline
CID 97217945

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile (CID 107106915) is 3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile is Cc1cccc(C#N)c1NCCc1cscn1.
What is the InChIKey of 3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
The InChIKey is MEHYYLBBHZBCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-10-3-2-4-11(7-14)13(10)15-6-5-12-8-17-9-16-12/h2-4,8-9,15H,5-6H2,1H3.
What are the key properties of 3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile?
3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile has a molecular weight of 243.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 107106915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).