N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide

C20H23BrN2O2S — CID 4942609

IUPACN-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C20H23BrN2O2S/c1-2-3-4-9-14-25-18-13-8-5-10-15(18)19(24)23-20(26)22-17-12-7-6-11-16(17)21/h5-8,10-13H,2-4,9,14H2,1H3,(H2,22,23,24,26)
InChIKeyWMUUJWUWUUSHPH-UHFFFAOYSA-N
MW435.39 g/mol
LogP5.53
Rot. Bonds8

About N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide

N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 4942609) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID4942609
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1Br
InChIInChI=1S/C20H23BrN2O2S/c1-2-3-4-9-14-25-18-13-8-5-10-15(18)19(24)23-20(26)22-17-12-7-6-11-16(17)21/h5-8,10-13H,2-4,9,14H2,1H3,(H2,22,23,24,26)
InChIKeyWMUUJWUWUUSHPH-UHFFFAOYSA-N
XLogP5.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.53
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-butoxybenzamide
CID 4941528
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 54784782
N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123016
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942705
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide (CID 4942609) is N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is WMUUJWUWUUSHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-2-3-4-9-14-25-18-13-8-5-10-15(18)19(24)23-20(26)22-17-12-7-6-11-16(17)21/h5-8,10-13H,2-4,9,14H2,1H3,(H2,22,23,24,26).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide?
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 435.39 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 4942609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).