5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione

C19H17F2NS — CID 10314517

IUPAC5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione
SMILESFc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)cc1F
InChIInChI=1S/C19H17F2NS/c20-15-6-4-13(11-16(15)21)12-5-7-17-14(10-12)19(18(23)22-17)8-2-1-3-9-19/h4-7,10-11H,1-3,8-9H2,(H,22,23)
InChIKeyIOMMZXCILIHRGC-UHFFFAOYSA-N
MW329.42 g/mol
LogP5.59
Rot. Bonds1

About 5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione

5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione (PubChem CID 10314517) has the molecular formula C19H17F2NS and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione
PubChem CID10314517
Molecular FormulaC19H17F2NS
Molecular Weight329.42 g/mol
Exact Mass329.10
IUPAC Name5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione
SMILESFc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)cc1F
InChIInChI=1S/C19H17F2NS/c20-15-6-4-13(11-16(15)21)12-5-7-17-14(10-12)19(18(23)22-17)8-2-1-3-9-19/h4-7,10-11H,1-3,8-9H2,(H,22,23)
InChIKeyIOMMZXCILIHRGC-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
The IUPAC name of 5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione (CID 10314517) is 5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione.
What is the SMILES notation for 5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
The canonical SMILES for 5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione is Fc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)cc1F.
What is the InChIKey of 5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
The InChIKey is IOMMZXCILIHRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NS/c20-15-6-4-13(11-16(15)21)12-5-7-17-14(10-12)19(18(23)22-17)8-2-1-3-9-19/h4-7,10-11H,1-3,8-9H2,(H,22,23).
What are the key properties of 5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione?
5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione has a molecular weight of 329.42 g/mol, XLogP of 5.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)spiro[1H-indole-3,1'-cyclohexane]-2-thione is sourced from PubChem (CID 10314517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).