5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile

C12H8Cl2N2S — CID 79605817

IUPAC5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C12H8Cl2N2S/c13-9-2-10(14)4-11(3-9)16-6-12-1-8(5-15)7-17-12/h1-4,7,16H,6H2
InChIKeyWIKNYQISAFDSIK-UHFFFAOYSA-N
MW283.18 g/mol
LogP4.54
Rot. Bonds3

About 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile

5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79605817) has the molecular formula C12H8Cl2N2S and a molecular weight of 283.18 g/mol. Its IUPAC name is 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
PubChem CID79605817
Molecular FormulaC12H8Cl2N2S
Molecular Weight283.18 g/mol
Exact Mass281.98
IUPAC Name5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C12H8Cl2N2S/c13-9-2-10(14)4-11(3-9)16-6-12-1-8(5-15)7-17-12/h1-4,7,16H,6H2
InChIKeyWIKNYQISAFDSIK-UHFFFAOYSA-N
XLogP4.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile (CID 79605817) is 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is WIKNYQISAFDSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2S/c13-9-2-10(14)4-11(3-9)16-6-12-1-8(5-15)7-17-12/h1-4,7,16H,6H2.
What are the key properties of 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile?
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 283.18 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79605817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).