5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C22H26BrN3O4S — CID 17197294

IUPAC5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)c1
InChIInChI=1S/C22H26BrN3O4S/c1-3-4-10-24-20(27)15-6-5-7-17(13-15)25-22(31)26-21(28)18-14-16(23)8-9-19(18)30-12-11-29-2/h5-9,13-14H,3-4,10-12H2,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyMDQIDKFPBKRXQU-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.13
Rot. Bonds10

About 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17197294) has the molecular formula C22H26BrN3O4S and a molecular weight of 508.44 g/mol. Its IUPAC name is 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17197294
Molecular FormulaC22H26BrN3O4S
Molecular Weight508.44 g/mol
Exact Mass507.08
IUPAC Name5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)c1
InChIInChI=1S/C22H26BrN3O4S/c1-3-4-10-24-20(27)15-6-5-7-17(13-15)25-22(31)26-21(28)18-14-16(23)8-9-19(18)30-12-11-29-2/h5-9,13-14H,3-4,10-12H2,1-2H3,(H,24,27)(H2,25,26,28,31)
InChIKeyMDQIDKFPBKRXQU-UHFFFAOYSA-N
XLogP4.13
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.13
H-Bond Donors ≤ 53
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-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
5-bromo-2-butoxy-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17205362
5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26160840
5-bromo-2-butoxy-N-[[3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17170763
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 43887166
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
5-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 43887376
5-bromo-N-[(3-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 26161049
5-bromo-2-butoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 17350349
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17197294) is 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is CCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)c1.
What is the InChIKey of 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is MDQIDKFPBKRXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S/c1-3-4-10-24-20(27)15-6-5-7-17(13-15)25-22(31)26-21(28)18-14-16(23)8-9-19(18)30-12-11-29-2/h5-9,13-14H,3-4,10-12H2,1-2H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 508.44 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17197294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).