(5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H15ClN4O4S — CID 66522184

IUPAC(5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C19H15ClN4O4S/c1-22(2)16-7-6-14(24(27)28)8-11(16)9-15-17(25)21-19(29)23(18(15)26)13-5-3-4-12(20)10-13/h3-10H,1-2H3,(H,21,25,29)/b15-9-
InChIKeyGMRLWYCICZQIMR-DHDCSXOGSA-N
MW430.87 g/mol
LogP3.15
Rot. Bonds4

About (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 66522184) has the molecular formula C19H15ClN4O4S and a molecular weight of 430.87 g/mol. Its IUPAC name is (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID66522184
Molecular FormulaC19H15ClN4O4S
Molecular Weight430.87 g/mol
Exact Mass430.05
IUPAC Name(5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C19H15ClN4O4S/c1-22(2)16-7-6-14(24(27)28)8-11(16)9-15-17(25)21-19(29)23(18(15)26)13-5-3-4-12(20)10-13/h3-10H,1-2H3,(H,21,25,29)/b15-9-
InChIKeyGMRLWYCICZQIMR-DHDCSXOGSA-N
XLogP3.15
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522349
(5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522222
(5Z)-1-(2-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522205
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
(5Z)-1-(4-chlorophenyl)-5-[(2-methyl-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209204
(5E)-1-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126220796
1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90714603
1-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2870648
(5Z)-3-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435152
(5Z)-1-(3-chlorophenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 66522422
(5E)-1-(3-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99887466
(5Z)-1-(3-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50864529

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 66522184) is (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GMRLWYCICZQIMR-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15ClN4O4S/c1-22(2)16-7-6-14(24(27)28)8-11(16)9-15-17(25)21-19(29)23(18(15)26)13-5-3-4-12(20)10-13/h3-10H,1-2H3,(H,21,25,29)/b15-9-.
What are the key properties of (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 430.87 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 66522184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).