1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

C15H12BrFN2O2S — CID 46924188

IUPAC1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12BrFN2O2S/c16-9-1-3-12(11(17)7-9)19-15(22)18-10-2-4-13-14(8-10)21-6-5-20-13/h1-4,7-8H,5-6H2,(H2,18,19,22)
InChIKeyJKIGMPXYTCWBIT-UHFFFAOYSA-N
MW383.24 g/mol
LogP4.17
Rot. Bonds2

About 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (PubChem CID 46924188) has the molecular formula C15H12BrFN2O2S and a molecular weight of 383.24 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
PubChem CID46924188
Molecular FormulaC15H12BrFN2O2S
Molecular Weight383.24 g/mol
Exact Mass381.98
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12BrFN2O2S/c16-9-1-3-12(11(17)7-9)19-15(22)18-10-2-4-13-14(8-10)21-6-5-20-13/h1-4,7-8H,5-6H2,(H2,18,19,22)
InChIKeyJKIGMPXYTCWBIT-UHFFFAOYSA-N
XLogP4.17
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488914
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489060
N-(4-bromo-2-fluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 134059437
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
CID 21178788
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800340
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3851592
4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
CID 27833658
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (CID 46924188) is 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is Fc1cc(Br)ccc1NC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The InChIKey is JKIGMPXYTCWBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2S/c16-9-1-3-12(11(17)7-9)19-15(22)18-10-2-4-13-14(8-10)21-6-5-20-13/h1-4,7-8H,5-6H2,(H2,18,19,22).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea has a molecular weight of 383.24 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is sourced from PubChem (CID 46924188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).