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

C21H22N2S2 — CID 10406621

IUPAC4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
SMILESCCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2
InChIInChI=1S/C21H22N2S2/c1-2-6-14-11-16(13-22)25-19(14)15-7-8-18-17(12-15)21(20(24)23-18)9-4-3-5-10-21/h7-8,11-12H,2-6,9-10H2,1H3,(H,23,24)
InChIKeyPAUBJWRHNISXMR-UHFFFAOYSA-N
MW366.56 g/mol
LogP6.19
Rot. Bonds3

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

4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile (PubChem CID 10406621) has the molecular formula C21H22N2S2 and a molecular weight of 366.56 g/mol. Its IUPAC name is 4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
PubChem CID10406621
Molecular FormulaC21H22N2S2
Molecular Weight366.56 g/mol
Exact Mass366.12
IUPAC Name4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
SMILESCCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2
InChIInChI=1S/C21H22N2S2/c1-2-6-14-11-16(13-22)25-19(14)15-7-8-18-17(12-15)21(20(24)23-18)9-4-3-5-10-21/h7-8,11-12H,2-6,9-10H2,1H3,(H,23,24)
InChIKeyPAUBJWRHNISXMR-UHFFFAOYSA-N
XLogP6.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.56
LogP ≤ 56.19
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-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile (CID 10406621) is 4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile is CCCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2.
What is the InChIKey of 4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
The InChIKey is PAUBJWRHNISXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S2/c1-2-6-14-11-16(13-22)25-19(14)15-7-8-18-17(12-15)21(20(24)23-18)9-4-3-5-10-21/h7-8,11-12H,2-6,9-10H2,1H3,(H,23,24).
What are the key properties of 4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile has a molecular weight of 366.56 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 10406621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).