1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea

C14H9F4N3S — CID 6904121

IUPAC1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H9F4N3S/c15-9-2-4-13(12(18)6-9)20-14(22)21-19-7-8-1-3-10(16)11(17)5-8/h1-7H,(H2,20,21,22)/b19-7+
InChIKeyRMFSQOLVBVQBGA-FBCYGCLPSA-N
MW327.31 g/mol
LogP3.56
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea

1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea (PubChem CID 6904121) has the molecular formula C14H9F4N3S and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
PubChem CID6904121
Molecular FormulaC14H9F4N3S
Molecular Weight327.31 g/mol
Exact Mass327.05
IUPAC Name1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H9F4N3S/c15-9-2-4-13(12(18)6-9)20-14(22)21-19-7-8-1-3-10(16)11(17)5-8/h1-7H,(H2,20,21,22)/b19-7+
InChIKeyRMFSQOLVBVQBGA-FBCYGCLPSA-N
XLogP3.56
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)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-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea (CID 6904121) is 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea is Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea?
The InChIKey is RMFSQOLVBVQBGA-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H9F4N3S/c15-9-2-4-13(12(18)6-9)20-14(22)21-19-7-8-1-3-10(16)11(17)5-8/h1-7H,(H2,20,21,22)/b19-7+.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea?
1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea has a molecular weight of 327.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6904121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).