1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea

C16H13F3N4O3S — CID 6875408

IUPAC1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N4O3S/c1-20-15(27)22-21-9-10-3-2-4-12(7-10)26-14-6-5-11(16(17,18)19)8-13(14)23(24)25/h2-9H,1H3,(H2,20,22,27)/b21-9+
InChIKeyXCRXGEWZCDWPKR-ZVBGSRNCSA-N
MW398.37 g/mol
LogP3.83
Rot. Bonds5

About 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea

1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea (PubChem CID 6875408) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
PubChem CID6875408
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N4O3S/c1-20-15(27)22-21-9-10-3-2-4-12(7-10)26-14-6-5-11(16(17,18)19)8-13(14)23(24)25/h2-9H,1H3,(H2,20,22,27)/b21-9+
InChIKeyXCRXGEWZCDWPKR-ZVBGSRNCSA-N
XLogP3.83
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.83
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 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea (CID 6875408) is 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea is CNC(=S)N/N=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
The InChIKey is XCRXGEWZCDWPKR-ZVBGSRNCSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-20-15(27)22-21-9-10-3-2-4-12(7-10)26-14-6-5-11(16(17,18)19)8-13(14)23(24)25/h2-9H,1H3,(H2,20,22,27)/b21-9+.
What are the key properties of 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea has a molecular weight of 398.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6875408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).