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

C15H12ClF2N3O2S — CID 998417

IUPAC1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F
InChIInChI=1S/C15H12ClF2N3O2S/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)
InChIKeyPVXFDMFLZZZFCR-UHFFFAOYSA-N
MW371.80 g/mol
LogP3.57
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea (PubChem CID 998417) has the molecular formula C15H12ClF2N3O2S and a molecular weight of 371.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea
PubChem CID998417
Molecular FormulaC15H12ClF2N3O2S
Molecular Weight371.80 g/mol
Exact Mass371.03
IUPAC Name1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F
InChIInChI=1S/C15H12ClF2N3O2S/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)
InChIKeyPVXFDMFLZZZFCR-UHFFFAOYSA-N
XLogP3.57
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 53.57
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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Related Compounds

1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 998449
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
(4-chlorophenyl)-[4-[[2-(difluoromethoxy)benzoyl]amino]phenyl]sulfonylazanide
CID 4748446
1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 9278661
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
1-(4-chlorophenyl)-3-[(3-ethoxynaphthalene-2-carbonyl)amino]thiourea
CID 142738438
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-(2-bromo-5-chlorophenyl)-2-(difluoromethoxy)benzamide
CID 81260760
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045856
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 9096936
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea (CID 998417) is 1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea?
The InChIKey is PVXFDMFLZZZFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O2S/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-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea has a molecular weight of 371.80 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea is sourced from PubChem (CID 998417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).