1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea

C14H12BrFN2S — CID 53364985

IUPAC1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2Br)c(F)c1
InChIInChI=1S/C14H12BrFN2S/c1-9-6-7-13(11(16)8-9)18-14(19)17-12-5-3-2-4-10(12)15/h2-8H,1H3,(H2,17,18,19)
InChIKeyBKUYEMNJSSXLLY-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.71
Rot. Bonds2

About 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea

1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea (PubChem CID 53364985) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
PubChem CID53364985
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2Br)c(F)c1
InChIInChI=1S/C14H12BrFN2S/c1-9-6-7-13(11(16)8-9)18-14(19)17-12-5-3-2-4-10(12)15/h2-8H,1H3,(H2,17,18,19)
InChIKeyBKUYEMNJSSXLLY-UHFFFAOYSA-N
XLogP4.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(2-fluoro-4-methylphenyl)thiourea
CID 28934803
1-(2-bromo-4-methylphenyl)-3-methylthiourea
CID 7941197
N-(2-bromo-4-methylphenyl)benzenecarbothioamide
CID 102044328
1-(2-bromophenyl)-3-(3-chloro-4-fluorophenyl)thiourea
CID 5207325
1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990
N-(2-bromo-4-methylphenyl)-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108968743
1-(2-bromophenyl)-3-(2,4-difluorophenyl)urea
CID 27138045
1-[4-(diethylamino)-2-methylphenyl]-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364968
1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660810
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-(2-fluoro-4-methylphenyl)-2-(2-fluorophenyl)hydrazine
CID 174805007
1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
CID 122194386

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea (CID 53364985) is 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccccc2Br)c(F)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea?
The InChIKey is BKUYEMNJSSXLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c1-9-6-7-13(11(16)8-9)18-14(19)17-12-5-3-2-4-10(12)15/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea?
1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea has a molecular weight of 339.23 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 53364985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).