4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile

C22H24N2S2 — CID 10429892

IUPAC4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
SMILESCCCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2
InChIInChI=1S/C22H24N2S2/c1-2-3-7-15-12-17(14-23)26-20(15)16-8-9-19-18(13-16)22(21(25)24-19)10-5-4-6-11-22/h8-9,12-13H,2-7,10-11H2,1H3,(H,24,25)
InChIKeyODXOMIJQMWERID-UHFFFAOYSA-N
MW380.58 g/mol
LogP6.58
Rot. Bonds4

About 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile

4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile (PubChem CID 10429892) has the molecular formula C22H24N2S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
PubChem CID10429892
Molecular FormulaC22H24N2S2
Molecular Weight380.58 g/mol
Exact Mass380.14
IUPAC Name4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
SMILESCCCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2
InChIInChI=1S/C22H24N2S2/c1-2-3-7-15-12-17(14-23)26-20(15)16-8-9-19-18(13-16)22(21(25)24-19)10-5-4-6-11-22/h8-9,12-13H,2-7,10-11H2,1H3,(H,24,25)
InChIKeyODXOMIJQMWERID-UHFFFAOYSA-N
XLogP6.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 56.58
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 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile (CID 10429892) is 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile is CCCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2.
What is the InChIKey of 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
The InChIKey is ODXOMIJQMWERID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2S2/c1-2-3-7-15-12-17(14-23)26-20(15)16-8-9-19-18(13-16)22(21(25)24-19)10-5-4-6-11-22/h8-9,12-13H,2-7,10-11H2,1H3,(H,24,25).
What are the key properties of 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile has a molecular weight of 380.58 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 10429892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).