5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H11F3N2O3S — CID 59122719

IUPAC5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N2O3S/c1-8-4-9(6-10(5-8)17(18,19)20)13-3-2-11(25-13)7-12-14(23)21-16(26)22-15(12)24/h2-7H,1H3,(H2,21,22,23,24,26)
InChIKeyMFMQTHHQAJYIJD-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.19
Rot. Bonds2

About 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 59122719) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID59122719
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Name5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N2O3S/c1-8-4-9(6-10(5-8)17(18,19)20)13-3-2-11(25-13)7-12-14(23)21-16(26)22-15(12)24/h2-7H,1H3,(H2,21,22,23,24,26)
InChIKeyMFMQTHHQAJYIJD-UHFFFAOYSA-N
XLogP3.19
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.19
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'}

Analyze 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 4108905
5-[[5-[4-chloro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66554114
5-[[5-(3-aminophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389287
4-methyl-2,6-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 3952279
(3Z)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 124672233
ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3948974
5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389363
ethyl 4-[5-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzoate
CID 21374061
(3E)-6-chloro-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 66553955
(4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
CID 21216271
3-amino-5-[[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139814900
5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1105595

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 59122719) is 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MFMQTHHQAJYIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c1-8-4-9(6-10(5-8)17(18,19)20)13-3-2-11(25-13)7-12-14(23)21-16(26)22-15(12)24/h2-7H,1H3,(H2,21,22,23,24,26).
What are the key properties of 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 380.35 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 59122719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).