benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate

C21H17FN4O3S — CID 168613540

IUPACbenzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)SCc1ccccc1
InChIInChI=1S/C21H17FN4O3S/c22-17-7-9-18(10-8-17)29-20-11-6-16(12-19(20)26(27)28)13-24-25-21(23)30-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,23,25)
InChIKeyFEPAOIKQEKPKPB-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.11
Rot. Bonds7

About benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate (PubChem CID 168613540) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate
PubChem CID168613540
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Namebenzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)SCc1ccccc1
InChIInChI=1S/C21H17FN4O3S/c22-17-7-9-18(10-8-17)29-20-11-6-16(12-19(20)26(27)28)13-24-25-21(23)30-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,23,25)
InChIKeyFEPAOIKQEKPKPB-UHFFFAOYSA-N
XLogP5.11
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate 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 benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate (CID 168613540) is benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate?
The InChIKey is FEPAOIKQEKPKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c22-17-7-9-18(10-8-17)29-20-11-6-16(12-19(20)26(27)28)13-24-25-21(23)30-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,23,25).
What are the key properties of benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate has a molecular weight of 424.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).