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

C23H24N2OS — CID 50743858

IUPAC(3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCc1cccc(C(=O)N2C(=S)C(c3cccc(C)c3)=NC23CCCCC3)c1
InChIInChI=1S/C23H24N2OS/c1-16-8-6-10-18(14-16)20-22(27)25(23(24-20)12-4-3-5-13-23)21(26)19-11-7-9-17(2)15-19/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyCXHWRURADUOKBL-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.24
Rot. Bonds2

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

(3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone (PubChem CID 50743858) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is (3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
PubChem CID50743858
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name(3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
SMILESCc1cccc(C(=O)N2C(=S)C(c3cccc(C)c3)=NC23CCCCC3)c1
InChIInChI=1S/C23H24N2OS/c1-16-8-6-10-18(14-16)20-22(27)25(23(24-20)12-4-3-5-13-23)21(26)19-11-7-9-17(2)15-19/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyCXHWRURADUOKBL-UHFFFAOYSA-N
XLogP5.24
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone
CID 50743845
[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone
CID 50743917
(4-chloro-3-nitrophenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl)methanone
CID 46247025
[2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
CID 22428913
(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone
CID 2151657
[2-(4-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
CID 50743870
[1-(dimethylamino)cyclohexyl]-(3-methylphenyl)methanone
CID 79066640
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(1-hydroxycyclohexyl)-(3-methylphenyl)methanone
CID 103449690
(2-methylphenyl)-(2-phenyl-8-propan-2-yl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl)methanone
CID 23602580
4-benzoyl-2-(4-methoxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 22424943
(3-methylphenyl)-(5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 97374277

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
The IUPAC name of (3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone (CID 50743858) is (3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone is Cc1cccc(C(=O)N2C(=S)C(c3cccc(C)c3)=NC23CCCCC3)c1.
What is the InChIKey of (3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
The InChIKey is CXHWRURADUOKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-16-8-6-10-18(14-16)20-22(27)25(23(24-20)12-4-3-5-13-23)21(26)19-11-7-9-17(2)15-19/h6-11,14-15H,3-5,12-13H2,1-2H3.
What are the key properties of (3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone?
(3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone has a molecular weight of 376.53 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone is sourced from PubChem (CID 50743858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).