N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide

C20H23BrN2O2S — CID 54784782

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C20H23BrN2O2S/c1-3-4-7-12-25-18-9-6-5-8-15(18)19(24)23-20(26)22-17-11-10-14(2)13-16(17)21/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H2,22,23,24,26)
InChIKeyCHEZCCHZSUKVLF-UHFFFAOYSA-N
MW435.39 g/mol
LogP5.45
Rot. Bonds7

About N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide

N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide (PubChem CID 54784782) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
PubChem CID54784782
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C20H23BrN2O2S/c1-3-4-7-12-25-18-9-6-5-8-15(18)19(24)23-20(26)22-17-11-10-14(2)13-16(17)21/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H2,22,23,24,26)
InChIKeyCHEZCCHZSUKVLF-UHFFFAOYSA-N
XLogP5.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.45
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

N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
CID 4941528
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-(2,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946491
N-(2-bromo-4-methylphenyl)-2-(2-ethoxyethoxy)benzamide
CID 54784480
5-bromo-2-butoxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17350359
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123016

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide (CID 54784782) is N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C)cc1Br.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide?
The InChIKey is CHEZCCHZSUKVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-3-4-7-12-25-18-9-6-5-8-15(18)19(24)23-20(26)22-17-11-10-14(2)13-16(17)21/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H2,22,23,24,26).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide has a molecular weight of 435.39 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 54784782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).