(2-bromo-3,4,6-trifluorophenyl)thiourea

C7H4BrF3N2S — CID 169359816

IUPAC(2-bromo-3,4,6-trifluorophenyl)thiourea
SMILESNC(=S)Nc1c(F)cc(F)c(F)c1Br
InChIInChI=1S/C7H4BrF3N2S/c8-4-5(11)2(9)1-3(10)6(4)13-7(12)14/h1H,(H3,12,13,14)
InChIKeyFRJUPUYNRSAIDU-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.52
Rot. Bonds1

About (2-bromo-3,4,6-trifluorophenyl)thiourea

(2-bromo-3,4,6-trifluorophenyl)thiourea (PubChem CID 169359816) has the molecular formula C7H4BrF3N2S and a molecular weight of 285.09 g/mol. Its IUPAC name is (2-bromo-3,4,6-trifluorophenyl)thiourea.

Molecular Properties

Compound Name(2-bromo-3,4,6-trifluorophenyl)thiourea
PubChem CID169359816
Molecular FormulaC7H4BrF3N2S
Molecular Weight285.09 g/mol
Exact Mass283.92
IUPAC Name(2-bromo-3,4,6-trifluorophenyl)thiourea
SMILESNC(=S)Nc1c(F)cc(F)c(F)c1Br
InChIInChI=1S/C7H4BrF3N2S/c8-4-5(11)2(9)1-3(10)6(4)13-7(12)14/h1H,(H3,12,13,14)
InChIKeyFRJUPUYNRSAIDU-UHFFFAOYSA-N
XLogP2.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluoro-4-methylsulfonylphenyl)thiourea
CID 169359581
magnesium;3-bromo-1,2,4,5-tetrafluorobenzene;dibromide
CID 175033297
1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol
CID 168640617
N-(2,3,5,6-tetrafluorophenyl)carbamothioyl chloride
CID 135378873
3-bromo-1,2,4,5-tetrafluorobenzene;formonitrile
CID 146309479
(2,6-dibromo-4-sulfamoylphenyl)thiourea
CID 86202105
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
(4-bromo-3,5-dimethylphenyl)thiourea
CID 50880536
(2,4-dibromo-6-methoxyphenyl)thiourea
CID 138682629
(4-fluoro-2-hydroxy-6-iodophenyl)thiourea
CID 169356798
1-carbamothioyl-N-(2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxamide
CID 107641986
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4,6-trifluorophenyl)thiourea?
The IUPAC name of (2-bromo-3,4,6-trifluorophenyl)thiourea (CID 169359816) is (2-bromo-3,4,6-trifluorophenyl)thiourea.
What is the SMILES notation for (2-bromo-3,4,6-trifluorophenyl)thiourea?
The canonical SMILES for (2-bromo-3,4,6-trifluorophenyl)thiourea is NC(=S)Nc1c(F)cc(F)c(F)c1Br.
What is the InChIKey of (2-bromo-3,4,6-trifluorophenyl)thiourea?
The InChIKey is FRJUPUYNRSAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2S/c8-4-5(11)2(9)1-3(10)6(4)13-7(12)14/h1H,(H3,12,13,14).
What are the key properties of (2-bromo-3,4,6-trifluorophenyl)thiourea?
(2-bromo-3,4,6-trifluorophenyl)thiourea has a molecular weight of 285.09 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4,6-trifluorophenyl)thiourea is sourced from PubChem (CID 169359816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).