4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide

C20H25N3O2S — CID 2909998

IUPAC4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C2(CCCCC2)C(C(N)=O)C(=S)N1
InChIInChI=1S/C20H25N3O2S/c1-12-8-4-5-9-14(12)23-18(25)15-13(2)22-19(26)16(17(21)24)20(15)10-6-3-7-11-20/h4-5,8-9,16H,3,6-7,10-11H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyPKOABAXEQUHQBE-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.19
Rot. Bonds3

About 4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide

4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide (PubChem CID 2909998) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide.

Molecular Properties

Compound Name4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide
PubChem CID2909998
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C2(CCCCC2)C(C(N)=O)C(=S)N1
InChIInChI=1S/C20H25N3O2S/c1-12-8-4-5-9-14(12)23-18(25)15-13(2)22-19(26)16(17(21)24)20(15)10-6-3-7-11-20/h4-5,8-9,16H,3,6-7,10-11H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyPKOABAXEQUHQBE-UHFFFAOYSA-N
XLogP3.19
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
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-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide?
The IUPAC name of 4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide (CID 2909998) is 4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide.
What is the SMILES notation for 4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide?
The canonical SMILES for 4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide is CC1=C(C(=O)Nc2ccccc2C)C2(CCCCC2)C(C(N)=O)C(=S)N1.
What is the InChIKey of 4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide?
The InChIKey is PKOABAXEQUHQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-12-8-4-5-9-14(12)23-18(25)15-13(2)22-19(26)16(17(21)24)20(15)10-6-3-7-11-20/h4-5,8-9,16H,3,6-7,10-11H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25).
What are the key properties of 4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide?
4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-N-(2-methylphenyl)-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1,5-dicarboxamide is sourced from PubChem (CID 2909998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).