5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide

C20H23BrN2O2S — CID 17350359

IUPAC5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C20H23BrN2O2S/c1-4-5-10-25-18-9-7-15(21)12-16(18)19(24)23-20(26)22-17-8-6-13(2)11-14(17)3/h6-9,11-12H,4-5,10H2,1-3H3,(H2,22,23,24,26)
InChIKeyNIZDATLDOLABFA-UHFFFAOYSA-N
MW435.39 g/mol
LogP5.37
Rot. Bonds6

About 5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide

5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 17350359) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
PubChem CID17350359
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC Name5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C20H23BrN2O2S/c1-4-5-10-25-18-9-7-15(21)12-16(18)19(24)23-20(26)22-17-8-6-13(2)11-14(17)3/h6-9,11-12H,4-5,10H2,1-3H3,(H2,22,23,24,26)
InChIKeyNIZDATLDOLABFA-UHFFFAOYSA-N
XLogP5.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.37
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-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343784
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 54784782

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide (CID 17350359) is 5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1C.
What is the InChIKey of 5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is NIZDATLDOLABFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-4-5-10-25-18-9-7-15(21)12-16(18)19(24)23-20(26)22-17-8-6-13(2)11-14(17)3/h6-9,11-12H,4-5,10H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide has a molecular weight of 435.39 g/mol, XLogP of 5.37, 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-[(2,4-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17350359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).