4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile

C13H11ClN2S — CID 43681437

IUPAC4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
SMILESCc1ccc(CNc2cc(Cl)ccc2C#N)s1
InChIInChI=1S/C13H11ClN2S/c1-9-2-5-12(17-9)8-16-13-6-11(14)4-3-10(13)7-15/h2-6,16H,8H2,1H3
InChIKeyRAQPIMLABOKYOB-UHFFFAOYSA-N
MW262.77 g/mol
LogP4.19
Rot. Bonds3

About 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile

4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile (PubChem CID 43681437) has the molecular formula C13H11ClN2S and a molecular weight of 262.77 g/mol. Its IUPAC name is 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
PubChem CID43681437
Molecular FormulaC13H11ClN2S
Molecular Weight262.77 g/mol
Exact Mass262.03
IUPAC Name4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
SMILESCc1ccc(CNc2cc(Cl)ccc2C#N)s1
InChIInChI=1S/C13H11ClN2S/c1-9-2-5-12(17-9)8-16-13-6-11(14)4-3-10(13)7-15/h2-6,16H,8H2,1H3
InChIKeyRAQPIMLABOKYOB-UHFFFAOYSA-N
XLogP4.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 81299793
2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 28615853
4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
CID 43681526
4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
CID 63082603
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzonitrile
CID 60780223
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile
CID 168584120
4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
CID 63326527
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
CID 43681682
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
CID 43681464

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile (CID 43681437) is 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile is Cc1ccc(CNc2cc(Cl)ccc2C#N)s1.
What is the InChIKey of 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
The InChIKey is RAQPIMLABOKYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2S/c1-9-2-5-12(17-9)8-16-13-6-11(14)4-3-10(13)7-15/h2-6,16H,8H2,1H3.
What are the key properties of 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile?
4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile has a molecular weight of 262.77 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 43681437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).