5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H13ClN2O3S — CID 1020637

IUPAC5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H13ClN2O3S/c19-14-9-12(8-13-16(22)20-18(25)21-17(13)23)6-7-15(14)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,20,21,22,23,25)
InChIKeyWJNBKDZARWFFKR-UHFFFAOYSA-N
MW372.83 g/mol
LogP2.83
Rot. Bonds4

About 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1020637) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1020637
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Name5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H13ClN2O3S/c19-14-9-12(8-13-16(22)20-18(25)21-17(13)23)6-7-15(14)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,20,21,22,23,25)
InChIKeyWJNBKDZARWFFKR-UHFFFAOYSA-N
XLogP2.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 52.83
H-Bond Donors ≤ 52
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

5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2880636
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1363315
4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6979977
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3590203
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1359895
(3Z)-3-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 126122117
5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145432925
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2899216
(5E)-5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2284836
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1020637) is 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WJNBKDZARWFFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c19-14-9-12(8-13-16(22)20-18(25)21-17(13)23)6-7-15(14)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,20,21,22,23,25).
What are the key properties of 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 372.83 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1020637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).