5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide

C24H31BrN2O4S — CID 17130781

IUPAC5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OCCOCC)cc1
InChIInChI=1S/C24H31BrN2O4S/c1-3-5-6-7-14-31-22-13-8-18(25)17-21(22)23(28)27-24(32)26-19-9-11-20(12-10-19)30-16-15-29-4-2/h8-13,17H,3-7,14-16H2,1-2H3,(H2,26,27,28,32)
InChIKeyLBSPKBWYMXXNJI-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.95
Rot. Bonds13

About 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide

5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 17130781) has the molecular formula C24H31BrN2O4S and a molecular weight of 523.49 g/mol. Its IUPAC name is 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID17130781
Molecular FormulaC24H31BrN2O4S
Molecular Weight523.49 g/mol
Exact Mass522.12
IUPAC Name5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OCCOCC)cc1
InChIInChI=1S/C24H31BrN2O4S/c1-3-5-6-7-14-31-22-13-8-18(25)17-21(22)23(28)27-24(32)26-19-9-11-20(12-10-19)30-16-15-29-4-2/h8-13,17H,3-7,14-16H2,1-2H3,(H2,26,27,28,32)
InChIKeyLBSPKBWYMXXNJI-UHFFFAOYSA-N
XLogP5.95
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.95
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-2-ethoxy-N-[(4-hexoxyphenyl)carbamothioyl]benzamide
CID 17353312
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
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-N-[(4-heptoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052081
5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343605
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197158

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide (CID 17130781) is 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OCCOCC)cc1.
What is the InChIKey of 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is LBSPKBWYMXXNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O4S/c1-3-5-6-7-14-31-22-13-8-18(25)17-21(22)23(28)27-24(32)26-19-9-11-20(12-10-19)30-16-15-29-4-2/h8-13,17H,3-7,14-16H2,1-2H3,(H2,26,27,28,32).
What are the key properties of 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 523.49 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17130781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).