1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea

C16H12BrFN2S2 — CID 2826138

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCc2csc3ccccc23)c(Br)c1
InChIInChI=1S/C16H12BrFN2S2/c17-13-7-11(18)5-6-14(13)20-16(21)19-8-10-9-22-15-4-2-1-3-12(10)15/h1-7,9H,8H2,(H2,19,20,21)
InChIKeyNUWHFKJFMCWHOJ-UHFFFAOYSA-N
MW395.32 g/mol
LogP5.29
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea

1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea (PubChem CID 2826138) has the molecular formula C16H12BrFN2S2 and a molecular weight of 395.32 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea
PubChem CID2826138
Molecular FormulaC16H12BrFN2S2
Molecular Weight395.32 g/mol
Exact Mass393.96
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCc2csc3ccccc23)c(Br)c1
InChIInChI=1S/C16H12BrFN2S2/c17-13-7-11(18)5-6-14(13)20-16(21)19-8-10-9-22-15-4-2-1-3-12(10)15/h1-7,9H,8H2,(H2,19,20,21)
InChIKeyNUWHFKJFMCWHOJ-UHFFFAOYSA-N
XLogP5.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.32
LogP ≤ 55.29
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-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3309595
1-(2-bromo-4-fluorophenyl)-3-propylthiourea
CID 115583541
1-(2-bromo-5-fluorophenyl)-3-ethylthiourea
CID 103750583
N-(2-bromo-4-fluorophenyl)-2-(2-fluorophenyl)acetamide
CID 28938688
1-(1-benzothiophen-3-ylmethyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 166233157
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzamide
CID 62699985
2-[2-(aminomethyl)phenyl]-N-(2-bromo-4-fluorophenyl)acetamide
CID 81317663
1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3713412
1-(2-bromo-4,6-difluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19679756
1-N-(1-benzothiophen-3-ylmethyl)-4-methylbenzene-1,2-diamine
CID 115125075
N-(1-benzothiophen-3-ylmethyl)-4-iodo-2-methylaniline
CID 63440961

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea (CID 2826138) is 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea is Fc1ccc(NC(=S)NCc2csc3ccccc23)c(Br)c1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea?
The InChIKey is NUWHFKJFMCWHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2S2/c17-13-7-11(18)5-6-14(13)20-16(21)19-8-10-9-22-15-4-2-1-3-12(10)15/h1-7,9H,8H2,(H2,19,20,21).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea?
1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea has a molecular weight of 395.32 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-(2-bromo-4-fluorophenyl)thiourea is sourced from PubChem (CID 2826138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).