5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide

C26H35BrN2O4S — CID 46762654

IUPAC5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C26H35BrN2O4S/c1-4-6-8-9-15-32-22-13-11-20(27)17-21(22)25(30)29-26(34)28-18-19-10-12-23(24(16-19)31-3)33-14-7-5-2/h10-13,16-17H,4-9,14-15,18H2,1-3H3,(H2,28,29,30,34)
InChIKeyOECKWULNRXUMKA-UHFFFAOYSA-N
MW551.55 g/mol
LogP6.40
Rot. Bonds14

About 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide

5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide (PubChem CID 46762654) has the molecular formula C26H35BrN2O4S and a molecular weight of 551.55 g/mol. Its IUPAC name is 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
PubChem CID46762654
Molecular FormulaC26H35BrN2O4S
Molecular Weight551.55 g/mol
Exact Mass550.15
IUPAC Name5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C26H35BrN2O4S/c1-4-6-8-9-15-32-22-13-11-20(27)17-21(22)25(30)29-26(34)28-18-19-10-12-23(24(16-19)31-3)33-14-7-5-2/h10-13,16-17H,4-9,14-15,18H2,1-3H3,(H2,28,29,30,34)
InChIKeyOECKWULNRXUMKA-UHFFFAOYSA-N
XLogP6.40
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
5-bromo-2-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230582
N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
CID 46762566
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
5-bromo-2-butoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 54776790
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide (CID 46762654) is 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(OCCCC)c(OC)c1.
What is the InChIKey of 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide?
The InChIKey is OECKWULNRXUMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O4S/c1-4-6-8-9-15-32-22-13-11-20(27)17-21(22)25(30)29-26(34)28-18-19-10-12-23(24(16-19)31-3)33-14-7-5-2/h10-13,16-17H,4-9,14-15,18H2,1-3H3,(H2,28,29,30,34).
What are the key properties of 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide has a molecular weight of 551.55 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 46762654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).