3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide

C16H15BrN2O2S — CID 2205920

IUPAC3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
SMILESCCc1ccc(O)c(NC(=S)NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrN2O2S/c1-2-10-6-7-14(20)13(8-10)18-16(22)19-15(21)11-4-3-5-12(17)9-11/h3-9,20H,2H2,1H3,(H2,18,19,21,22)
InChIKeyMAAOTHAMPPELFJ-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.84
Rot. Bonds3

About 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide

3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide (PubChem CID 2205920) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
PubChem CID2205920
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
SMILESCCc1ccc(O)c(NC(=S)NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrN2O2S/c1-2-10-6-7-14(20)13(8-10)18-16(22)19-15(21)11-4-3-5-12(17)9-11/h3-9,20H,2H2,1H3,(H2,18,19,21,22)
InChIKeyMAAOTHAMPPELFJ-UHFFFAOYSA-N
XLogP3.84
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
CID 884883
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099993
3,5-dibromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113663
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide
CID 1344733
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 23855649
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 21212588
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide
CID 4000278
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 1018544

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide (CID 2205920) is 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide is CCc1ccc(O)c(NC(=S)NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide?
The InChIKey is MAAOTHAMPPELFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-2-10-6-7-14(20)13(8-10)18-16(22)19-15(21)11-4-3-5-12(17)9-11/h3-9,20H,2H2,1H3,(H2,18,19,21,22).
What are the key properties of 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide?
3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide has a molecular weight of 379.28 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2205920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).