2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile

C14H13ClN2S — CID 62946195

IUPAC2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cc1ccsc1)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H13ClN2S/c1-10(6-11-4-5-18-9-11)17-13-3-2-12(8-16)14(15)7-13/h2-5,7,9-10,17H,6H2,1H3
InChIKeySAHCJEPPCZBBRO-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.32
Rot. Bonds4

About 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile

2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile (PubChem CID 62946195) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
PubChem CID62946195
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cc1ccsc1)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H13ClN2S/c1-10(6-11-4-5-18-9-11)17-13-3-2-12(8-16)14(15)7-13/h2-5,7,9-10,17H,6H2,1H3
InChIKeySAHCJEPPCZBBRO-UHFFFAOYSA-N
XLogP4.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 107276079
2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
CID 115494021
2-chloro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
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2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 115500233
2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43508838
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43775110
2-chloro-4-(4-ethylsulfanylbutan-2-ylamino)benzonitrile
CID 115744740
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959386
4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile
CID 107788231
3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
CID 102664253
3,5-dichloro-2-N-methyl-6-N-(1-thiophen-3-ylpropan-2-yl)pyridine-2,6-diamine
CID 102756935

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile (CID 62946195) is 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile is CC(Cc1ccsc1)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
The InChIKey is SAHCJEPPCZBBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-10(6-11-4-5-18-9-11)17-13-3-2-12(8-16)14(15)7-13/h2-5,7,9-10,17H,6H2,1H3.
What are the key properties of 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile?
2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile has a molecular weight of 276.79 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 62946195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).