3-(1,3-thiazol-4-ylmethylamino)benzonitrile

C11H9N3S — CID 60689652

IUPAC3-(1,3-thiazol-4-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCc2cscn2)c1
InChIInChI=1S/C11H9N3S/c12-5-9-2-1-3-10(4-9)13-6-11-7-15-8-14-11/h1-4,7-8,13H,6H2
InChIKeyMTRLRCHFKFZJNI-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.63
Rot. Bonds3

About 3-(1,3-thiazol-4-ylmethylamino)benzonitrile

3-(1,3-thiazol-4-ylmethylamino)benzonitrile (PubChem CID 60689652) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-(1,3-thiazol-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-(1,3-thiazol-4-ylmethylamino)benzonitrile
PubChem CID60689652
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name3-(1,3-thiazol-4-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCc2cscn2)c1
InChIInChI=1S/C11H9N3S/c12-5-9-2-1-3-10(4-9)13-6-11-7-15-8-14-11/h1-4,7-8,13H,6H2
InChIKeyMTRLRCHFKFZJNI-UHFFFAOYSA-N
XLogP2.63
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 59740767
2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 60721480
N-[3-(1,3-thiazol-4-ylmethylamino)phenyl]methanesulfonamide
CID 61171584
3-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169274
4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile
CID 61170634
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82124046
3-[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]benzonitrile
CID 75471136
(2S)-2-methoxy-N-[3-(1,3-thiazol-4-ylmethylamino)phenyl]propanamide
CID 129380466
3-(quinolin-8-ylmethylamino)benzonitrile
CID 28615937

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-4-ylmethylamino)benzonitrile?
The IUPAC name of 3-(1,3-thiazol-4-ylmethylamino)benzonitrile (CID 60689652) is 3-(1,3-thiazol-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-(1,3-thiazol-4-ylmethylamino)benzonitrile?
The canonical SMILES for 3-(1,3-thiazol-4-ylmethylamino)benzonitrile is N#Cc1cccc(NCc2cscn2)c1.
What is the InChIKey of 3-(1,3-thiazol-4-ylmethylamino)benzonitrile?
The InChIKey is MTRLRCHFKFZJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c12-5-9-2-1-3-10(4-9)13-6-11-7-15-8-14-11/h1-4,7-8,13H,6H2.
What are the key properties of 3-(1,3-thiazol-4-ylmethylamino)benzonitrile?
3-(1,3-thiazol-4-ylmethylamino)benzonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 60689652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).