5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H11Cl2N3O2S — CID 4120680

IUPAC5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)C1/C=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2N3O2S/c18-13-7-6-10(8-14(13)19)20-9-12-15(23)21-17(25)22(16(12)24)11-4-2-1-3-5-11/h1-9,12H,(H,21,23,25)/b20-9+
InChIKeyHXHYQBPTQCILMD-AWQFTUOYSA-N
MW392.27 g/mol
LogP3.76
Rot. Bonds3

About 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4120680) has the molecular formula C17H11Cl2N3O2S and a molecular weight of 392.27 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4120680
Molecular FormulaC17H11Cl2N3O2S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Name5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)C1/C=N/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2N3O2S/c18-13-7-6-10(8-14(13)19)20-9-12-15(23)21-17(25)22(16(12)24)11-4-2-1-3-5-11/h1-9,12H,(H,21,23,25)/b20-9+
InChIKeyHXHYQBPTQCILMD-AWQFTUOYSA-N
XLogP3.76
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-[(3-hydroxyphenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7921974
4-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 7341313
(5R)-5-[(4-iodo-3-methylphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40989658
2,4-dichloro-N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 27160642
5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367073
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide
CID 27877189
N-[(Z)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-fluorobenzamide
CID 27877182
N-[(E)-[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126054746
(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7027407
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7048954
1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7000283

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4120680) is 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2)C(=O)C1/C=N/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HXHYQBPTQCILMD-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O2S/c18-13-7-6-10(8-14(13)19)20-9-12-15(23)21-17(25)22(16(12)24)11-4-2-1-3-5-11/h1-9,12H,(H,21,23,25)/b20-9+.
What are the key properties of 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 392.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4120680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).