(2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone

C24H27N3OS — CID 23602580

IUPAC(2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone
SMILESCc1ccccc1C(=O)N1C(=S)C(c2ccccc2)=NC12CCN(C(C)C)CC2
InChIInChI=1S/C24H27N3OS/c1-17(2)26-15-13-24(14-16-26)25-21(19-10-5-4-6-11-19)23(29)27(24)22(28)20-12-8-7-9-18(20)3/h4-12,17H,13-16H2,1-3H3
InChIKeyJXFFRXOTBSXWOC-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.47
Rot. Bonds3

About (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone

(2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone (PubChem CID 23602580) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone.

Molecular Properties

Compound Name(2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone
PubChem CID23602580
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name(2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone
SMILESCc1ccccc1C(=O)N1C(=S)C(c2ccccc2)=NC12CCN(C(C)C)CC2
InChIInChI=1S/C24H27N3OS/c1-17(2)26-15-13-24(14-16-26)25-21(19-10-5-4-6-11-19)23(29)27(24)22(28)20-12-8-7-9-18(20)3/h4-12,17H,13-16H2,1-3H3
InChIKeyJXFFRXOTBSXWOC-UHFFFAOYSA-N
XLogP4.47
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone
CID 2151646
(4-Tert-butylphenyl)-[8-ethyl-2-(4-fluorophenyl)-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
CID 2151742
8-Ethyl-3-(4-fluorophenyl)-1-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 7184443
[2-(4-Fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-(4-methylphenyl)methanone
CID 2151648
(4-Tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone
CID 2151650
(2,2-Dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone
CID 6621502
1-Benzoyl-3-phenyl-1,4-diazaspiro[4.4]non-3-ene-2-thione
CID 6621482
8-Benzoyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911536
8-Ethyl-1-(4-fluorobenzoyl)-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 2138301
8-Ethyl-1-(3-fluorobenzoyl)-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 2138303
1-(3-Fluorobenzoyl)-3-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 2151658
[3-(4-Fluorophenyl)-8-methyl-2-thioxo-1,4,8-triazaspiro[4.5]dec-3-EN-1-YL](2-methylphenyl)methanone
CID 2151664

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone?
The IUPAC name of (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone (CID 23602580) is (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone.
What is the SMILES notation for (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone?
The canonical SMILES for (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone is Cc1ccccc1C(=O)N1C(=S)C(c2ccccc2)=NC12CCN(C(C)C)CC2.
What is the InChIKey of (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone?
The InChIKey is JXFFRXOTBSXWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-17(2)26-15-13-24(14-16-26)25-21(19-10-5-4-6-11-19)23(29)27(24)22(28)20-12-8-7-9-18(20)3/h4-12,17H,13-16H2,1-3H3.
What are the key properties of (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone?
(2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone has a molecular weight of 405.57 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone is sourced from PubChem (CID 23602580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).