[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone

C21H19ClN2OS — CID 50743845

IUPAC[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C(=S)C(c3cccc(Cl)c3)=NC23CCCC3)c1
InChIInChI=1S/C21H19ClN2OS/c1-14-6-4-8-16(12-14)19(25)24-20(26)18(15-7-5-9-17(22)13-15)23-21(24)10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyBBRYEXWLTZMMDZ-UHFFFAOYSA-N
MW382.92 g/mol
LogP5.19
Rot. Bonds2

About [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone

[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone (PubChem CID 50743845) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone
PubChem CID50743845
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC Name[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C(=S)C(c3cccc(Cl)c3)=NC23CCCC3)c1
InChIInChI=1S/C21H19ClN2OS/c1-14-6-4-8-16(12-14)19(25)24-20(26)18(15-7-5-9-17(22)13-15)23-21(24)10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyBBRYEXWLTZMMDZ-UHFFFAOYSA-N
XLogP5.19
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
CID 50743858
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
CID 50743986
[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone
CID 50743917
[4-(3-chlorophenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(4-fluorophenyl)methanone
CID 50743933
(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-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone
CID 2151665
[3-(3-chlorobenzoyl)-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-(3-chlorophenyl)methanone
CID 134115730
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080334
[1-(dimethylamino)cyclohexyl]-(3-methylphenyl)methanone
CID 79066640
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(1-hydroxycyclohexyl)-(3-methylphenyl)methanone
CID 103449690

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone?
The IUPAC name of [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone (CID 50743845) is [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2C(=S)C(c3cccc(Cl)c3)=NC23CCCC3)c1.
What is the InChIKey of [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone?
The InChIKey is BBRYEXWLTZMMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c1-14-6-4-8-16(12-14)19(25)24-20(26)18(15-7-5-9-17(22)13-15)23-21(24)10-2-3-11-21/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone?
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone has a molecular weight of 382.92 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 50743845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).