3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide

C15H21BrN2O2S — CID 4959869

IUPAC3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NC)cc1Br
InChIInChI=1S/C15H21BrN2O2S/c1-3-4-5-6-9-20-13-8-7-11(10-12(13)16)14(19)18-15(21)17-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,19,21)
InChIKeyZVJXLURJBZHKLF-UHFFFAOYSA-N
MW373.32 g/mol
LogP3.64
Rot. Bonds7

About 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide

3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide (PubChem CID 4959869) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
PubChem CID4959869
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NC)cc1Br
InChIInChI=1S/C15H21BrN2O2S/c1-3-4-5-6-9-20-13-8-7-11(10-12(13)16)14(19)18-15(21)17-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,19,21)
InChIKeyZVJXLURJBZHKLF-UHFFFAOYSA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.64
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

3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
3-bromo-4-hexoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 4959757
3-bromo-4-butoxy-N-carbamothioylbenzamide
CID 4956263
3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
CID 4959943
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17197152
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide (CID 4959869) is 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide is CCCCCCOc1ccc(C(=O)NC(=S)NC)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide?
The InChIKey is ZVJXLURJBZHKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-3-4-5-6-9-20-13-8-7-11(10-12(13)16)14(19)18-15(21)17-2/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide?
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide has a molecular weight of 373.32 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide is sourced from PubChem (CID 4959869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).