N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide

C21H23BrN2O3S — CID 17350967

IUPACN-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C21H23BrN2O3S/c1-13(2)10-11-27-19-9-6-16(22)12-18(19)20(26)24-21(28)23-17-7-4-15(5-8-17)14(3)25/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,26,28)
InChIKeyWYFIUPCBUJVQOV-UHFFFAOYSA-N
MW463.40 g/mol
LogP5.20
Rot. Bonds7

About N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide

N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide (PubChem CID 17350967) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
PubChem CID17350967
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC NameN-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C21H23BrN2O3S/c1-13(2)10-11-27-19-9-6-16(22)12-18(19)20(26)24-21(28)23-17-7-4-15(5-8-17)14(3)25/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,26,28)
InChIKeyWYFIUPCBUJVQOV-UHFFFAOYSA-N
XLogP5.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350697
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17195053
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 43887005
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide (CID 17350967) is N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide is CC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1.
What is the InChIKey of N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The InChIKey is WYFIUPCBUJVQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-13(2)10-11-27-19-9-6-16(22)12-18(19)20(26)24-21(28)23-17-7-4-15(5-8-17)14(3)25/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,26,28).
What are the key properties of N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide has a molecular weight of 463.40 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17350967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).