5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide

C25H24Cl2F2N2OS — CID 87640510

IUPAC5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3Cl)cc(C(=S)NC3CCC(F)(F)CC3)c2C)cc1
InChIInChI=1S/C25H24Cl2F2N2OS/c1-15-21(24(33)30-17-9-11-25(28,29)12-10-17)14-23(20-8-3-16(26)13-22(20)27)31(15)18-4-6-19(32-2)7-5-18/h3-8,13-14,17H,9-12H2,1-2H3,(H,30,33)
InChIKeyJQHUNDAJSBEPNH-UHFFFAOYSA-N
MW509.45 g/mol
LogP7.61
Rot. Bonds5

About 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide

5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide (PubChem CID 87640510) has the molecular formula C25H24Cl2F2N2OS and a molecular weight of 509.45 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide
PubChem CID87640510
Molecular FormulaC25H24Cl2F2N2OS
Molecular Weight509.45 g/mol
Exact Mass508.10
IUPAC Name5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide
SMILESCOc1ccc(-n2c(-c3ccc(Cl)cc3Cl)cc(C(=S)NC3CCC(F)(F)CC3)c2C)cc1
InChIInChI=1S/C25H24Cl2F2N2OS/c1-15-21(24(33)30-17-9-11-25(28,29)12-10-17)14-23(20-8-3-16(26)13-22(20)27)31(15)18-4-6-19(32-2)7-5-18/h3-8,13-14,17H,9-12H2,1-2H3,(H,30,33)
InChIKeyJQHUNDAJSBEPNH-UHFFFAOYSA-N
XLogP7.61
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide?
The IUPAC name of 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide (CID 87640510) is 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide?
The canonical SMILES for 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide is COc1ccc(-n2c(-c3ccc(Cl)cc3Cl)cc(C(=S)NC3CCC(F)(F)CC3)c2C)cc1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide?
The InChIKey is JQHUNDAJSBEPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F2N2OS/c1-15-21(24(33)30-17-9-11-25(28,29)12-10-17)14-23(20-8-3-16(26)13-22(20)27)31(15)18-4-6-19(32-2)7-5-18/h3-8,13-14,17H,9-12H2,1-2H3,(H,30,33).
What are the key properties of 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide?
5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide has a molecular weight of 509.45 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbothioamide is sourced from PubChem (CID 87640510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).