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

C21H24BrN3O5S — CID 17086991

IUPAC5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NCCCO
InChIInChI=1S/C21H24BrN3O5S/c1-29-11-12-30-18-8-7-14(22)13-16(18)20(28)25-21(31)24-17-6-3-2-5-15(17)19(27)23-9-4-10-26/h2-3,5-8,13,26H,4,9-12H2,1H3,(H,23,27)(H2,24,25,28,31)
InChIKeyUQSAXAKZTHHWBJ-UHFFFAOYSA-N
MW510.41 g/mol
LogP2.71
Rot. Bonds10

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

5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17086991) has the molecular formula C21H24BrN3O5S and a molecular weight of 510.41 g/mol. Its IUPAC name is 5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17086991
Molecular FormulaC21H24BrN3O5S
Molecular Weight510.41 g/mol
Exact Mass509.06
IUPAC Name5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NCCCO
InChIInChI=1S/C21H24BrN3O5S/c1-29-11-12-30-18-8-7-14(22)13-16(18)20(28)25-21(31)24-17-6-3-2-5-15(17)19(27)23-9-4-10-26/h2-3,5-8,13,26H,4,9-12H2,1H3,(H,23,27)(H2,24,25,28,31)
InChIKeyUQSAXAKZTHHWBJ-UHFFFAOYSA-N
XLogP2.71
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17186882
5-bromo-N-[2-(ethylcarbamoyl)phenyl]-2-(2-methoxyethoxy)benzamide
CID 17357318
5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455
N-(2-methoxyethyl)-2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150502
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
5-bromo-N-[2-(2-methoxyethylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17150403
5-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352057

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17086991) is 5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)NCCCO.
What is the InChIKey of 5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is UQSAXAKZTHHWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5S/c1-29-11-12-30-18-8-7-14(22)13-16(18)20(28)25-21(31)24-17-6-3-2-5-15(17)19(27)23-9-4-10-26/h2-3,5-8,13,26H,4,9-12H2,1H3,(H,23,27)(H2,24,25,28,31).
What are the key properties of 5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 510.41 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17086991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).