(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H17N3O2S — CID 50853565

IUPAC(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccn(C)c3)C(=O)NC2=S)c1C
InChIInChI=1S/C18H17N3O2S/c1-11-5-4-6-15(12(11)2)21-17(23)14(16(22)19-18(21)24)9-13-7-8-20(3)10-13/h4-10H,1-3H3,(H,19,22,24)/b14-9-
InChIKeySNJOCXBITIDTAN-ZROIWOOFSA-N
MW339.42 g/mol
LogP2.47
Rot. Bonds2

About (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50853565) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50853565
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)/C(=C\c3ccn(C)c3)C(=O)NC2=S)c1C
InChIInChI=1S/C18H17N3O2S/c1-11-5-4-6-15(12(11)2)21-17(23)14(16(22)19-18(21)24)9-13-7-8-20(3)10-13/h4-10H,1-3H3,(H,19,22,24)/b14-9-
InChIKeySNJOCXBITIDTAN-ZROIWOOFSA-N
XLogP2.47
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-1-(2,3-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854988
1-(2,3-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6836932
(5Z)-1-(2,3-dimethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855798
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349229
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1314564
(5E)-1-(2,3-dimethylphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126146578
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2270971
(5E)-1-(2,3-dimethylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152696
(5E)-1-(2,3-dimethylphenyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135378
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5431376
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126153115
propan-2-yl 2-[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193443

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50853565) is (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)/C(=C\c3ccn(C)c3)C(=O)NC2=S)c1C.
What is the InChIKey of (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SNJOCXBITIDTAN-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11-5-4-6-15(12(11)2)21-17(23)14(16(22)19-18(21)24)9-13-7-8-20(3)10-13/h4-10H,1-3H3,(H,19,22,24)/b14-9-.
What are the key properties of (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 339.42 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50853565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).