1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea

C14H12BrFN2S2 — CID 53489060

IUPAC1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C14H12BrFN2S2/c1-20-11-4-2-3-10(8-11)17-14(19)18-13-6-5-9(15)7-12(13)16/h2-8H,1H3,(H2,17,18,19)
InChIKeyNMRRIXIDTLDSDS-UHFFFAOYSA-N
MW371.30 g/mol
LogP5.12
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea

1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 53489060) has the molecular formula C14H12BrFN2S2 and a molecular weight of 371.30 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID53489060
Molecular FormulaC14H12BrFN2S2
Molecular Weight371.30 g/mol
Exact Mass369.96
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C14H12BrFN2S2/c1-20-11-4-2-3-10(8-11)17-14(19)18-13-6-5-9(15)7-12(13)16/h2-8H,1H3,(H2,17,18,19)
InChIKeyNMRRIXIDTLDSDS-UHFFFAOYSA-N
XLogP5.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.30
LogP ≤ 55.12
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-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887
N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316544
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488914
1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800340
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192
1-(4-fluoro-3-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488597
4-bromo-2-fluoro-N-(3-methylsulfanylphenyl)benzamide
CID 9072559
1-(4-bromo-2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839711
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 46924188

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea (CID 53489060) is 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is NMRRIXIDTLDSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S2/c1-20-11-4-2-3-10(8-11)17-14(19)18-13-6-5-9(15)7-12(13)16/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 371.30 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 53489060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).