1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H6Cl2N2O2S — CID 2266625

IUPAC1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C(=S)N1
InChIInChI=1S/C10H6Cl2N2O2S/c11-6-2-1-5(3-7(6)12)14-9(16)4-8(15)13-10(14)17/h1-3H,4H2,(H,13,15,17)
InChIKeyYKDQVWZQAYGGRR-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.13
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2266625) has the molecular formula C10H6Cl2N2O2S and a molecular weight of 289.14 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2266625
Molecular FormulaC10H6Cl2N2O2S
Molecular Weight289.14 g/mol
Exact Mass287.95
IUPAC Name1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C(=S)N1
InChIInChI=1S/C10H6Cl2N2O2S/c11-6-2-1-5(3-7(6)12)14-9(16)4-8(15)13-10(14)17/h1-3H,4H2,(H,13,15,17)
InChIKeyYKDQVWZQAYGGRR-UHFFFAOYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3619163
1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 880395
1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 886800
3-(3,4-dichlorophenyl)-1,3-diazaspiro[5.5]undecane-2,4-dione
CID 64670709
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874260
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126096906
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854846
1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 112598045
2,6-dichloro-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 15043807
(1R,2R,6S,7R)-4-(3,4-dichlorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124753430
(3S)-3-amino-1-(3,4-dichlorophenyl)piperidine-2,6-dione
CID 39221355
3-(3,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione
CID 12900458

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2266625) is 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C(=S)N1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YKDQVWZQAYGGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2S/c11-6-2-1-5(3-7(6)12)14-9(16)4-8(15)13-10(14)17/h1-3H,4H2,(H,13,15,17).
What are the key properties of 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 289.14 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2266625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).