3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide

C22H23F2N3O2S2 — CID 138630511

IUPAC3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide
SMILESCS(=O)(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C22H23F2N3O2S2/c1-31(28,29)26-16-5-6-18-19(14-3-2-4-15(11-14)21(25)30)13-27(20(18)12-16)17-7-9-22(23,24)10-8-17/h2-6,11-13,17,26H,7-10H2,1H3,(H2,25,30)
InChIKeyOHBNKJGGSSRVEX-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.06
Rot. Bonds5

About 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide

3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide (PubChem CID 138630511) has the molecular formula C22H23F2N3O2S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide
PubChem CID138630511
Molecular FormulaC22H23F2N3O2S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide
SMILESCS(=O)(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C22H23F2N3O2S2/c1-31(28,29)26-16-5-6-18-19(14-3-2-4-15(11-14)21(25)30)13-27(20(18)12-16)17-7-9-22(23,24)10-8-17/h2-6,11-13,17,26H,7-10H2,1H3,(H2,25,30)
InChIKeyOHBNKJGGSSRVEX-UHFFFAOYSA-N
XLogP5.06
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide?
The IUPAC name of 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide (CID 138630511) is 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide.
What is the SMILES notation for 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide?
The canonical SMILES for 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide is CS(=O)(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide?
The InChIKey is OHBNKJGGSSRVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2S2/c1-31(28,29)26-16-5-6-18-19(14-3-2-4-15(11-14)21(25)30)13-27(20(18)12-16)17-7-9-22(23,24)10-8-17/h2-6,11-13,17,26H,7-10H2,1H3,(H2,25,30).
What are the key properties of 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide?
3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide has a molecular weight of 463.58 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 138630511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).