1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea

C14H10BrClF2N2OS — CID 4846322

IUPAC1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H10BrClF2N2OS/c15-8-1-6-12(11(16)7-8)20-14(22)19-9-2-4-10(5-3-9)21-13(17)18/h1-7,13H,(H2,19,20,22)
InChIKeyJLIVTKMNBPIRGB-UHFFFAOYSA-N
MW407.67 g/mol
LogP5.51
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea

1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea (PubChem CID 4846322) has the molecular formula C14H10BrClF2N2OS and a molecular weight of 407.67 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
PubChem CID4846322
Molecular FormulaC14H10BrClF2N2OS
Molecular Weight407.67 g/mol
Exact Mass405.94
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H10BrClF2N2OS/c15-8-1-6-12(11(16)7-8)20-14(22)19-9-2-4-10(5-3-9)21-13(17)18/h1-7,13H,(H2,19,20,22)
InChIKeyJLIVTKMNBPIRGB-UHFFFAOYSA-N
XLogP5.51
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.67
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
CID 2206459
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492
1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 19648904
1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249
1-[4-(difluoromethoxy)phenyl]-3-(2-phenoxyphenyl)thiourea
CID 7941483
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
1-(4-bromo-2-chlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687313
5-bromo-N-[4-(difluoromethoxy)phenyl]pyridine-2-carboxamide
CID 62953190
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
3-bromo-5-chloro-N-[4-(difluoromethoxy)phenyl]benzamide
CID 107951563
1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
CID 8615211

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea (CID 4846322) is 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea is FC(F)Oc1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
The InChIKey is JLIVTKMNBPIRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2N2OS/c15-8-1-6-12(11(16)7-8)20-14(22)19-9-2-4-10(5-3-9)21-13(17)18/h1-7,13H,(H2,19,20,22).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea has a molecular weight of 407.67 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 4846322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).