1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea

C12H10BrF3N4OS — CID 2808862

IUPAC1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea
SMILESCn1nccc1NC(=S)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H10BrF3N4OS/c1-20-10(4-5-17-20)19-11(22)18-8-3-2-7(13)6-9(8)21-12(14,15)16/h2-6H,1H3,(H2,18,19,22)
InChIKeyXCPSJYIPOSRVJY-UHFFFAOYSA-N
MW395.20 g/mol
LogP3.89
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea

1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea (PubChem CID 2808862) has the molecular formula C12H10BrF3N4OS and a molecular weight of 395.20 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea
PubChem CID2808862
Molecular FormulaC12H10BrF3N4OS
Molecular Weight395.20 g/mol
Exact Mass393.97
IUPAC Name1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea
SMILESCn1nccc1NC(=S)Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H10BrF3N4OS/c1-20-10(4-5-17-20)19-11(22)18-8-3-2-7(13)6-9(8)21-12(14,15)16/h2-6H,1H3,(H2,18,19,22)
InChIKeyXCPSJYIPOSRVJY-UHFFFAOYSA-N
XLogP3.89
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-1-methyl-1H-pyrazol-5-yl)-N'-[4-(trifluoromethoxy)phenyl]urea
CID 2808956
1-[2-(Difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19326825
1-[(4-Bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19327016
1-[(4-Bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19328760
1-[3-(4-Bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19334280
1-[4-Bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397157
1-[4-Bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19397197
1-[4-Bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19397202
1-[4-Bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397395
1-[4-Bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19397435
1-[4-Bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19397440
1-[4-Bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19399158

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea?
The IUPAC name of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea (CID 2808862) is 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea is Cn1nccc1NC(=S)Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea?
The InChIKey is XCPSJYIPOSRVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4OS/c1-20-10(4-5-17-20)19-11(22)18-8-3-2-7(13)6-9(8)21-12(14,15)16/h2-6H,1H3,(H2,18,19,22).
What are the key properties of 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea?
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea has a molecular weight of 395.20 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea is sourced from PubChem (CID 2808862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).