3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide

C21H25BrN2O2S — CID 54791479

IUPAC3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H25BrN2O2S/c1-2-3-4-5-6-14-26-19-12-10-18(11-13-19)23-21(27)24-20(25)16-8-7-9-17(22)15-16/h7-13,15H,2-6,14H2,1H3,(H2,23,24,25,27)
InChIKeyCDVWYFVFXQONCV-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.93
Rot. Bonds9

About 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide

3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide (PubChem CID 54791479) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
PubChem CID54791479
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C21H25BrN2O2S/c1-2-3-4-5-6-14-26-19-12-10-18(11-13-19)23-21(27)24-20(25)16-8-7-9-17(22)15-16/h7-13,15H,2-6,14H2,1H3,(H2,23,24,25,27)
InChIKeyCDVWYFVFXQONCV-UHFFFAOYSA-N
XLogP5.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.93
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-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[(4-heptoxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4951613
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide (CID 54791479) is 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide?
The InChIKey is CDVWYFVFXQONCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-2-3-4-5-6-14-26-19-12-10-18(11-13-19)23-21(27)24-20(25)16-8-7-9-17(22)15-16/h7-13,15H,2-6,14H2,1H3,(H2,23,24,25,27).
What are the key properties of 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide?
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide has a molecular weight of 449.41 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 54791479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).