5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide

C21H25BrN2O3S — CID 17343609

IUPAC5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-3-4-5-6-13-27-19-12-7-15(22)14-18(19)20(25)24-21(28)23-16-8-10-17(26-2)11-9-16/h7-12,14H,3-6,13H2,1-2H3,(H2,23,24,25,28)
InChIKeyXUBRHPVHHWDLIX-UHFFFAOYSA-N
MW465.41 g/mol
LogP5.54
Rot. Bonds9

About 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide

5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide (PubChem CID 17343609) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
PubChem CID17343609
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-3-4-5-6-13-27-19-12-7-15(22)14-18(19)20(25)24-21(28)23-16-8-10-17(26-2)11-9-16/h7-12,14H,3-6,13H2,1-2H3,(H2,23,24,25,28)
InChIKeyXUBRHPVHHWDLIX-UHFFFAOYSA-N
XLogP5.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17130781
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343605
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197158
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide (CID 17343609) is 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)cc1.
What is the InChIKey of 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide?
The InChIKey is XUBRHPVHHWDLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-3-4-5-6-13-27-19-12-7-15(22)14-18(19)20(25)24-21(28)23-16-8-10-17(26-2)11-9-16/h7-12,14H,3-6,13H2,1-2H3,(H2,23,24,25,28).
What are the key properties of 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide has a molecular weight of 465.41 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17343609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).