5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide

C19H21BrN2O2S — CID 17350349

IUPAC5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C)c1
InChIInChI=1S/C19H21BrN2O2S/c1-3-4-10-24-17-9-8-14(20)12-16(17)18(23)22-19(25)21-15-7-5-6-13(2)11-15/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyRJZWKKKIXKLBGV-UHFFFAOYSA-N
MW421.36 g/mol
LogP5.06
Rot. Bonds6

About 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide

5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide (PubChem CID 17350349) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
PubChem CID17350349
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C)c1
InChIInChI=1S/C19H21BrN2O2S/c1-3-4-10-24-17-9-8-14(20)12-16(17)18(23)22-19(25)21-15-7-5-6-13(2)11-15/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyRJZWKKKIXKLBGV-UHFFFAOYSA-N
XLogP5.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17350359
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133425
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide (CID 17350349) is 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C)c1.
What is the InChIKey of 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide?
The InChIKey is RJZWKKKIXKLBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-3-4-10-24-17-9-8-14(20)12-16(17)18(23)22-19(25)21-15-7-5-6-13(2)11-15/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide has a molecular weight of 421.36 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17350349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).