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

C27H29BrN2O3S — CID 17093697

IUPAC5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCc1ccccc1
InChIInChI=1S/C27H29BrN2O3S/c1-2-3-4-10-17-32-24-16-15-21(28)18-22(24)26(31)30-27(34)29-23-13-8-9-14-25(23)33-19-20-11-6-5-7-12-20/h5-9,11-16,18H,2-4,10,17,19H2,1H3,(H2,29,30,31,34)
InChIKeyFECCIBNFRDOMNQ-UHFFFAOYSA-N
MW541.51 g/mol
LogP7.11
Rot. Bonds11

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

5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide (PubChem CID 17093697) has the molecular formula C27H29BrN2O3S and a molecular weight of 541.51 g/mol. Its IUPAC name is 5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
PubChem CID17093697
Molecular FormulaC27H29BrN2O3S
Molecular Weight541.51 g/mol
Exact Mass540.11
IUPAC Name5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCc1ccccc1
InChIInChI=1S/C27H29BrN2O3S/c1-2-3-4-10-17-32-24-16-15-21(28)18-22(24)26(31)30-27(34)29-23-13-8-9-14-25(23)33-19-20-11-6-5-7-12-20/h5-9,11-16,18H,2-4,10,17,19H2,1H3,(H2,29,30,31,34)
InChIKeyFECCIBNFRDOMNQ-UHFFFAOYSA-N
XLogP7.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 57.11
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-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide (CID 17093697) is 5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1OCc1ccccc1.
What is the InChIKey of 5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is FECCIBNFRDOMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3S/c1-2-3-4-10-17-32-24-16-15-21(28)18-22(24)26(31)30-27(34)29-23-13-8-9-14-25(23)33-19-20-11-6-5-7-12-20/h5-9,11-16,18H,2-4,10,17,19H2,1H3,(H2,29,30,31,34).
What are the key properties of 5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide?
5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 541.51 g/mol, XLogP of 7.11, 11 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-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17093697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).