5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

C25H31BrN2O4S — CID 17142035

IUPAC5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C25H31BrN2O4S/c1-2-3-4-5-13-31-23-12-11-18(26)15-22(23)24(29)28-25(33)27-19-8-6-9-20(16-19)32-17-21-10-7-14-30-21/h6,8-9,11-12,15-16,21H,2-5,7,10,13-14,17H2,1H3,(H2,27,28,29,33)
InChIKeyWCECLUJXWGUSTG-UHFFFAOYSA-N
MW535.50 g/mol
LogP6.09
Rot. Bonds11

About 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide

5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17142035) has the molecular formula C25H31BrN2O4S and a molecular weight of 535.50 g/mol. Its IUPAC name is 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17142035
Molecular FormulaC25H31BrN2O4S
Molecular Weight535.50 g/mol
Exact Mass534.12
IUPAC Name5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C25H31BrN2O4S/c1-2-3-4-5-13-31-23-12-11-18(26)15-22(23)24(29)28-25(33)27-19-8-6-9-20(16-19)32-17-21-10-7-14-30-21/h6,8-9,11-12,15-16,21H,2-5,7,10,13-14,17H2,1H3,(H2,27,28,29,33)
InChIKeyWCECLUJXWGUSTG-UHFFFAOYSA-N
XLogP6.09
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 56.09
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

5-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352140
3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141909
5-bromo-2-butoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17350414
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17170763
3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919
N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide
CID 8544220
5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350493
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-propoxybenzamide
CID 17141891

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide (CID 17142035) is 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCC2CCCO2)c1.
What is the InChIKey of 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is WCECLUJXWGUSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O4S/c1-2-3-4-5-13-31-23-12-11-18(26)15-22(23)24(29)28-25(33)27-19-8-6-9-20(16-19)32-17-21-10-7-14-30-21/h6,8-9,11-12,15-16,21H,2-5,7,10,13-14,17H2,1H3,(H2,27,28,29,33).
What are the key properties of 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide?
5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 535.50 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17142035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).