3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

C21H24BrN3O5S — CID 17086990

IUPAC3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCO)cc1Br
InChIInChI=1S/C21H24BrN3O5S/c1-29-11-12-30-18-8-7-14(13-16(18)22)19(27)25-21(31)24-17-6-3-2-5-15(17)20(28)23-9-4-10-26/h2-3,5-8,13,26H,4,9-12H2,1H3,(H,23,28)(H2,24,25,27,31)
InChIKeyROVQSQQNPPMYSP-UHFFFAOYSA-N
MW510.41 g/mol
LogP2.71
Rot. Bonds10

About 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17086990) has the molecular formula C21H24BrN3O5S and a molecular weight of 510.41 g/mol. Its IUPAC name is 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17086990
Molecular FormulaC21H24BrN3O5S
Molecular Weight510.41 g/mol
Exact Mass509.06
IUPAC Name3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCO)cc1Br
InChIInChI=1S/C21H24BrN3O5S/c1-29-11-12-30-18-8-7-14(13-16(18)22)19(27)25-21(31)24-17-6-3-2-5-15(17)20(28)23-9-4-10-26/h2-3,5-8,13,26H,4,9-12H2,1H3,(H,23,28)(H2,24,25,27,31)
InChIKeyROVQSQQNPPMYSP-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

3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17148476
5-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17086991
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356979
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-4-(2-methoxyethoxy)-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 17356398
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17149402
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17086926
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17149395
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17086990) is 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCO)cc1Br.
What is the InChIKey of 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is ROVQSQQNPPMYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5S/c1-29-11-12-30-18-8-7-14(13-16(18)22)19(27)25-21(31)24-17-6-3-2-5-15(17)20(28)23-9-4-10-26/h2-3,5-8,13,26H,4,9-12H2,1H3,(H,23,28)(H2,24,25,27,31).
What are the key properties of 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(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 3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17086990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).