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

C20H18N4O4S — CID 66522349

IUPAC(5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N(C)C)C(=O)NC2=S)c1
InChIInChI=1S/C20H18N4O4S/c1-12-5-4-6-14(9-12)23-19(26)16(18(25)21-20(23)29)11-13-10-15(24(27)28)7-8-17(13)22(2)3/h4-11H,1-3H3,(H,21,25,29)/b16-11-
InChIKeySPILNHABXILUKT-WJDWOHSUSA-N
MW410.46 g/mol
LogP2.80
Rot. Bonds4

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

(5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 66522349) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID66522349
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N(C)C)C(=O)NC2=S)c1
InChIInChI=1S/C20H18N4O4S/c1-12-5-4-6-14(9-12)23-19(26)16(18(25)21-20(23)29)11-13-10-15(24(27)28)7-8-17(13)22(2)3/h4-11H,1-3H3,(H,21,25,29)/b16-11-
InChIKeySPILNHABXILUKT-WJDWOHSUSA-N
XLogP2.80
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.80
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)-1-(3-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522184
(5Z)-1-(2-chlorophenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522205
(5Z)-1-(5-chloro-2-methylphenyl)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522222
(5Z)-1-(4-chlorophenyl)-5-[(2-methyl-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209204
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
1-(4-chlorophenyl)-5-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90714603
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3786922
5-[(1-methylindol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1410188
(5E)-1-(3-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 96892912
(5E)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 132674296
(4Z)-4-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5342973
(5E)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7744764

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 66522349) is (5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N(C)C)C(=O)NC2=S)c1.
What is the InChIKey of (5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SPILNHABXILUKT-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-12-5-4-6-14(9-12)23-19(26)16(18(25)21-20(23)29)11-13-10-15(24(27)28)7-8-17(13)22(2)3/h4-11H,1-3H3,(H,21,25,29)/b16-11-.
What are the key properties of (5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 410.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(dimethylamino)-5-nitrophenyl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 66522349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).