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

C24H26N2O3S — CID 18592509

IUPAC(3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCOc1ccc(C(=O)N2C(=S)C(c3ccc(C)cc3)=NC23CCCCC3)cc1OC
InChIInChI=1S/C24H26N2O3S/c1-16-7-9-17(10-8-16)21-23(30)26(24(25-21)13-5-4-6-14-24)22(27)18-11-12-19(28-2)20(15-18)29-3/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyICZJLTNZMQYIIW-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.95
Rot. Bonds4

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

(3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone (PubChem CID 18592509) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
PubChem CID18592509
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name(3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCOc1ccc(C(=O)N2C(=S)C(c3ccc(C)cc3)=NC23CCCCC3)cc1OC
InChIInChI=1S/C24H26N2O3S/c1-16-7-9-17(10-8-16)21-23(30)26(24(25-21)13-5-4-6-14-24)22(27)18-11-12-19(28-2)20(15-18)29-3/h7-12,15H,4-6,13-14H2,1-3H3
InChIKeyICZJLTNZMQYIIW-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone
CID 18592510
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
CID 50743986
[2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
CID 50743870
[2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
CID 22428913
(4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
CID 46247025
[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone
CID 2151665
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
2-(3,4-dimethoxyphenyl)-2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetamide
CID 90684855
2-(2,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 91094459
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
2-(2-methylphenyl)-2-[2-(4-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 91164753
(3,4-dimethoxyphenyl)-[4-[2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]methanone
CID 33002448

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone (CID 18592509) is (3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone is COc1ccc(C(=O)N2C(=S)C(c3ccc(C)cc3)=NC23CCCCC3)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
The InChIKey is ICZJLTNZMQYIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16-7-9-17(10-8-16)21-23(30)26(24(25-21)13-5-4-6-14-24)22(27)18-11-12-19(28-2)20(15-18)29-3/h7-12,15H,4-6,13-14H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
(3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone has a molecular weight of 422.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone is sourced from PubChem (CID 18592509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).