1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea

C15H12F3N3O2S — CID 1000436

IUPAC1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1ccccc1OC(F)F
InChIInChI=1S/C15H12F3N3O2S/c16-9-5-7-10(8-6-9)19-15(24)21-20-13(22)11-3-1-2-4-12(11)23-14(17)18/h1-8,14H,(H,20,22)(H2,19,21,24)
InChIKeyQOICAJGOTUWNFD-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.06
Rot. Bonds4

About 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 1000436) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID1000436
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)c1ccccc1OC(F)F
InChIInChI=1S/C15H12F3N3O2S/c16-9-5-7-10(8-6-9)19-15(24)21-20-13(22)11-3-1-2-4-12(11)23-14(17)18/h1-8,14H,(H,20,22)(H2,19,21,24)
InChIKeyQOICAJGOTUWNFD-UHFFFAOYSA-N
XLogP3.06
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea (CID 1000436) is 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)c1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is QOICAJGOTUWNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c16-9-5-7-10(8-6-9)19-15(24)21-20-13(22)11-3-1-2-4-12(11)23-14(17)18/h1-8,14H,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 355.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 1000436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).