(3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone

C24H26N2O3S — CID 18592512

IUPAC(3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
SMILESCOc1ccc(C(=O)N2C(=S)C(c3ccccc3)=NC23CCC(C)CC3)cc1OC
InChIInChI=1S/C24H26N2O3S/c1-16-11-13-24(14-12-16)25-21(17-7-5-4-6-8-17)23(30)26(24)22(27)18-9-10-19(28-2)20(15-18)29-3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyHPQSOBNQDHQVCN-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.88
Rot. Bonds4

About (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone

(3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone (PubChem CID 18592512) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
PubChem CID18592512
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name(3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
SMILESCOc1ccc(C(=O)N2C(=S)C(c3ccccc3)=NC23CCC(C)CC3)cc1OC
InChIInChI=1S/C24H26N2O3S/c1-16-11-13-24(14-12-16)25-21(17-7-5-4-6-8-17)23(30)26(24)22(27)18-9-10-19(28-2)20(15-18)29-3/h4-10,15-16H,11-14H2,1-3H3
InChIKeyHPQSOBNQDHQVCN-UHFFFAOYSA-N
XLogP4.88
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone (CID 18592512) is (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone is COc1ccc(C(=O)N2C(=S)C(c3ccccc3)=NC23CCC(C)CC3)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone?
The InChIKey is HPQSOBNQDHQVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16-11-13-24(14-12-16)25-21(17-7-5-4-6-8-17)23(30)26(24)22(27)18-9-10-19(28-2)20(15-18)29-3/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone?
(3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone has a molecular weight of 422.55 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(8-methyl-2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone is sourced from PubChem (CID 18592512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).