[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea

C13H9F3N4O3S — CID 2804039

IUPAC[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H9F3N4O3S/c14-13(15,16)7-1-3-9(10(5-7)20(21)22)11-4-2-8(23-11)6-18-19-12(17)24/h1-6H,(H3,17,19,24)
InChIKeyQEQCKQAZPYBERI-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.04
Rot. Bonds4

About [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea

[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea (PubChem CID 2804039) has the molecular formula C13H9F3N4O3S and a molecular weight of 358.30 g/mol. Its IUPAC name is [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
PubChem CID2804039
Molecular FormulaC13H9F3N4O3S
Molecular Weight358.30 g/mol
Exact Mass358.03
IUPAC Name[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H9F3N4O3S/c14-13(15,16)7-1-3-9(10(5-7)20(21)22)11-4-2-8(23-11)6-18-19-12(17)24/h1-6H,(H3,17,19,24)
InChIKeyQEQCKQAZPYBERI-UHFFFAOYSA-N
XLogP3.04
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea 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

[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126090826
2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 2804326
N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-hydroxybenzamide
CID 9073127
N-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 126152303
N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045435
2-(2-nitrophenyl)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 124551697
4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3883202
N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113442
5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50884482
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile
CID 126101540

Frequently Asked Questions

What is the IUPAC name of [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea (CID 2804039) is [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1.
What is the InChIKey of [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea?
The InChIKey is QEQCKQAZPYBERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O3S/c14-13(15,16)7-1-3-9(10(5-7)20(21)22)11-4-2-8(23-11)6-18-19-12(17)24/h1-6H,(H3,17,19,24).
What are the key properties of [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea?
[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea has a molecular weight of 358.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 2804039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).