5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide

C23H19Cl2F2N3S — CID 46226165

IUPAC5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide
SMILESFC1(F)CCC(NC(=S)c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C23H19Cl2F2N3S/c24-16-5-1-14(2-6-16)20-21(15-3-7-17(25)8-4-15)30-19(13-28-20)22(31)29-18-9-11-23(26,27)12-10-18/h1-8,13,18H,9-12H2,(H,29,31)
InChIKeyAGNDHMNUEJDYLS-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.96
Rot. Bonds4

About 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide

5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide (PubChem CID 46226165) has the molecular formula C23H19Cl2F2N3S and a molecular weight of 478.40 g/mol. Its IUPAC name is 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide
PubChem CID46226165
Molecular FormulaC23H19Cl2F2N3S
Molecular Weight478.40 g/mol
Exact Mass477.06
IUPAC Name5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide
SMILESFC1(F)CCC(NC(=S)c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C23H19Cl2F2N3S/c24-16-5-1-14(2-6-16)20-21(15-3-7-17(25)8-4-15)30-19(13-28-20)22(31)29-18-9-11-23(26,27)12-10-18/h1-8,13,18H,9-12H2,(H,29,31)
InChIKeyAGNDHMNUEJDYLS-UHFFFAOYSA-N
XLogP6.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide?
The IUPAC name of 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide (CID 46226165) is 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide.
What is the SMILES notation for 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide?
The canonical SMILES for 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide is FC1(F)CCC(NC(=S)c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide?
The InChIKey is AGNDHMNUEJDYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F2N3S/c24-16-5-1-14(2-6-16)20-21(15-3-7-17(25)8-4-15)30-19(13-28-20)22(31)29-18-9-11-23(26,27)12-10-18/h1-8,13,18H,9-12H2,(H,29,31).
What are the key properties of 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide?
5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide has a molecular weight of 478.40 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-chlorophenyl)-N-(4,4-difluorocyclohexyl)pyrazine-2-carbothioamide is sourced from PubChem (CID 46226165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).