5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione

C15H10BrN3O3S — CID 91564597

IUPAC5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione
SMILESO=[N+]([O-])c1ccc(-c2ccc(C=C3C=NC(=S)NC3)o2)c(Br)c1
InChIInChI=1S/C15H10BrN3O3S/c16-13-6-10(19(20)21)1-3-12(13)14-4-2-11(22-14)5-9-7-17-15(23)18-8-9/h1-7H,8H2,(H,18,23)
InChIKeySGDLQOIRJCYBJN-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.96
Rot. Bonds3

About 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione

5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione (PubChem CID 91564597) has the molecular formula C15H10BrN3O3S and a molecular weight of 392.23 g/mol. Its IUPAC name is 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione.

Molecular Properties

Compound Name5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione
PubChem CID91564597
Molecular FormulaC15H10BrN3O3S
Molecular Weight392.23 g/mol
Exact Mass390.96
IUPAC Name5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione
SMILESO=[N+]([O-])c1ccc(-c2ccc(C=C3C=NC(=S)NC3)o2)c(Br)c1
InChIInChI=1S/C15H10BrN3O3S/c16-13-6-10(19(20)21)1-3-12(13)14-4-2-11(22-14)5-9-7-17-15(23)18-8-9/h1-7H,8H2,(H,18,23)
InChIKeySGDLQOIRJCYBJN-UHFFFAOYSA-N
XLogP3.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione 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-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
CID 4263294
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5345846
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1347141
4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 4685118
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108905
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550795
2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole
CID 4570126
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 4224004
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 3747080
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4985952
(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379743
(4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 145408591

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione?
The IUPAC name of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione (CID 91564597) is 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione.
What is the SMILES notation for 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione?
The canonical SMILES for 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione is O=[N+]([O-])c1ccc(-c2ccc(C=C3C=NC(=S)NC3)o2)c(Br)c1.
What is the InChIKey of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione?
The InChIKey is SGDLQOIRJCYBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3S/c16-13-6-10(19(20)21)1-3-12(13)14-4-2-11(22-14)5-9-7-17-15(23)18-8-9/h1-7H,8H2,(H,18,23).
What are the key properties of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione?
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione has a molecular weight of 392.23 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione is sourced from PubChem (CID 91564597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).