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

C19H18N2S2 — CID 10382522

IUPAC4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
SMILESCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2
InChIInChI=1S/C19H18N2S2/c1-12-9-14(11-20)23-17(12)13-5-6-16-15(10-13)19(18(22)21-16)7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,22)
InChIKeyYXOZMFMNOYPEFX-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.55
Rot. Bonds1

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

4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile (PubChem CID 10382522) has the molecular formula C19H18N2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
PubChem CID10382522
Molecular FormulaC19H18N2S2
Molecular Weight338.50 g/mol
Exact Mass338.09
IUPAC Name4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
SMILESCc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2
InChIInChI=1S/C19H18N2S2/c1-12-9-14(11-20)23-17(12)13-5-6-16-15(10-13)19(18(22)21-16)7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,22)
InChIKeyYXOZMFMNOYPEFX-UHFFFAOYSA-N
XLogP5.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.55
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-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile (CID 10382522) is 4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile is Cc1cc(C#N)sc1-c1ccc2c(c1)C1(CCCCC1)C(=S)N2.
What is the InChIKey of 4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
The InChIKey is YXOZMFMNOYPEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S2/c1-12-9-14(11-20)23-17(12)13-5-6-16-15(10-13)19(18(22)21-16)7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,22).
What are the key properties of 4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile?
4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile has a molecular weight of 338.50 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 10382522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).