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

C15H12BrClF2N2OS — CID 2206459

IUPAC1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
SMILESCc1cc(OC(F)F)ccc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClF2N2OS/c1-8-6-10(22-14(18)19)3-5-12(8)20-15(23)21-13-4-2-9(16)7-11(13)17/h2-7,14H,1H3,(H2,20,21,23)
InChIKeyOSESGFJOHVBONH-UHFFFAOYSA-N
MW421.69 g/mol
LogP5.82
Rot. Bonds4

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

1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea (PubChem CID 2206459) has the molecular formula C15H12BrClF2N2OS and a molecular weight of 421.69 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
PubChem CID2206459
Molecular FormulaC15H12BrClF2N2OS
Molecular Weight421.69 g/mol
Exact Mass419.95
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
SMILESCc1cc(OC(F)F)ccc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClF2N2OS/c1-8-6-10(22-14(18)19)3-5-12(8)20-15(23)21-13-4-2-9(16)7-11(13)17/h2-7,14H,1H3,(H2,20,21,23)
InChIKeyOSESGFJOHVBONH-UHFFFAOYSA-N
XLogP5.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.69
LogP ≤ 55.82
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)phenyl]thiourea
CID 4846322
1-(4-bromo-2-chlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687313
1-(4-bromo-2-chlorophenyl)-3-[2-(difluoromethoxy)-4-methylphenyl]urea
CID 1296841
3-[(4-bromo-2-chlorophenyl)carbamothioylamino]-4-methylbenzoic acid
CID 2211503
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 22779129
1-(3,5-dichlorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea
CID 19678141
N-(4-bromo-2-chlorophenyl)-2,4,6-trimethylbenzamide
CID 53267510
1-amino-3-(4-bromo-2-methylphenyl)thiourea
CID 28934698
1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea
CID 19648826
N-(4-bromo-2-methylphenyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 19228929
(4-bromo-2-chlorophenyl)thiourea
CID 43168183

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea (CID 2206459) is 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea is Cc1cc(OC(F)F)ccc1NC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
The InChIKey is OSESGFJOHVBONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2N2OS/c1-8-6-10(22-14(18)19)3-5-12(8)20-15(23)21-13-4-2-9(16)7-11(13)17/h2-7,14H,1H3,(H2,20,21,23).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea has a molecular weight of 421.69 g/mol, XLogP of 5.82, 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)-2-methylphenyl]thiourea is sourced from PubChem (CID 2206459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).