[5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid

C12H9BrFNO2S2 — CID 130345226

IUPAC[5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(Sc2ccc(F)c(Br)c2)s1
InChIInChI=1S/C12H9BrFNO2S2/c13-9-5-7(1-3-10(9)14)18-11-4-2-8(19-11)6-15-12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeySLLQGNMPLABQKG-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.57
Rot. Bonds4

About [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid

[5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid (PubChem CID 130345226) has the molecular formula C12H9BrFNO2S2 and a molecular weight of 362.25 g/mol. Its IUPAC name is [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid
PubChem CID130345226
Molecular FormulaC12H9BrFNO2S2
Molecular Weight362.25 g/mol
Exact Mass360.92
IUPAC Name[5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(Sc2ccc(F)c(Br)c2)s1
InChIInChI=1S/C12H9BrFNO2S2/c13-9-5-7(1-3-10(9)14)18-11-4-2-8(19-11)6-15-12(16)17/h1-5,15H,6H2,(H,16,17)
InChIKeySLLQGNMPLABQKG-UHFFFAOYSA-N
XLogP4.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 68792315
[4-Bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl-methylcarbamic acid
CID 68923947
2-[4-Bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid
CID 68923949
[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid
CID 68924787
2-[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid
CID 68924788
(5-Bromo-3-fluorothiophen-2-yl)methylcarbamic acid
CID 130344894
[5-(3-Bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344935
tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfonylthiophen-2-yl]methyl]carbamate
CID 130358021
tert-butyl N-[[5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 141671507
N-[(5-bromothiophen-2-yl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 32774703
N-[(5-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 33295663
N-[(4-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 47250151

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid (CID 130345226) is [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid is O=C(O)NCc1ccc(Sc2ccc(F)c(Br)c2)s1.
What is the InChIKey of [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
The InChIKey is SLLQGNMPLABQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S2/c13-9-5-7(1-3-10(9)14)18-11-4-2-8(19-11)6-15-12(16)17/h1-5,15H,6H2,(H,16,17).
What are the key properties of [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
[5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid has a molecular weight of 362.25 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromo-4-fluorophenyl)sulfanylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130345226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).