6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile

C20H10Cl3N3S — CID 150627080

IUPAC6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(Nc2ccccc2)cc(Sc2cc(Cl)ccc2Cl)c(Cl)c1C#N
InChIInChI=1S/C20H10Cl3N3S/c21-12-6-7-16(22)18(8-12)27-19-9-17(26-13-4-2-1-3-5-13)14(10-24)15(11-25)20(19)23/h1-9,26H
InChIKeyIXCQIFBSEIDKKG-UHFFFAOYSA-N
MW430.75 g/mol
LogP7.28
Rot. Bonds4

About 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile

6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile (PubChem CID 150627080) has the molecular formula C20H10Cl3N3S and a molecular weight of 430.75 g/mol. Its IUPAC name is 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
PubChem CID150627080
Molecular FormulaC20H10Cl3N3S
Molecular Weight430.75 g/mol
Exact Mass428.97
IUPAC Name6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1c(Nc2ccccc2)cc(Sc2cc(Cl)ccc2Cl)c(Cl)c1C#N
InChIInChI=1S/C20H10Cl3N3S/c21-12-6-7-16(22)18(8-12)27-19-9-17(26-13-4-2-1-3-5-13)14(10-24)15(11-25)20(19)23/h1-9,26H
InChIKeyIXCQIFBSEIDKKG-UHFFFAOYSA-N
XLogP7.28
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile (CID 150627080) is 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile is N#Cc1c(Nc2ccccc2)cc(Sc2cc(Cl)ccc2Cl)c(Cl)c1C#N.
What is the InChIKey of 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is IXCQIFBSEIDKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl3N3S/c21-12-6-7-16(22)18(8-12)27-19-9-17(26-13-4-2-1-3-5-13)14(10-24)15(11-25)20(19)23/h1-9,26H.
What are the key properties of 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile?
6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 430.75 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-3-chloro-4-(2,5-dichlorophenyl)sulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 150627080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).