5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide

C24H22BrN3O3S — CID 17186889

IUPAC5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OC)c1ccccc1
InChIInChI=1S/C24H22BrN3O3S/c1-3-28(17-9-5-4-6-10-17)23(30)18-11-7-8-12-20(18)26-24(32)27-22(29)19-15-16(25)13-14-21(19)31-2/h4-15H,3H2,1-2H3,(H2,26,27,29,32)
InChIKeyWFUPAQWOLORIBP-UHFFFAOYSA-N
MW512.43 g/mol
LogP5.25
Rot. Bonds6

About 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide

5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17186889) has the molecular formula C24H22BrN3O3S and a molecular weight of 512.43 g/mol. Its IUPAC name is 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID17186889
Molecular FormulaC24H22BrN3O3S
Molecular Weight512.43 g/mol
Exact Mass511.06
IUPAC Name5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OC)c1ccccc1
InChIInChI=1S/C24H22BrN3O3S/c1-3-28(17-9-5-4-6-10-17)23(30)18-11-7-8-12-20(18)26-24(32)27-22(29)19-15-16(25)13-14-21(19)31-2/h4-15H,3H2,1-2H3,(H2,26,27,29,32)
InChIKeyWFUPAQWOLORIBP-UHFFFAOYSA-N
XLogP5.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17186882
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
5-bromo-N-[4-[ethyl(phenyl)carbamoyl]phenyl]-2-methoxybenzamide
CID 17229681
methyl 3-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylcarbamoyl]benzoate
CID 17186901
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
3,5-dichloro-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17186892
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186891
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide (CID 17186889) is 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide is CCN(C(=O)c1ccccc1NC(=S)NC(=O)c1cc(Br)ccc1OC)c1ccccc1.
What is the InChIKey of 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is WFUPAQWOLORIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3S/c1-3-28(17-9-5-4-6-10-17)23(30)18-11-7-8-12-20(18)26-24(32)27-22(29)19-15-16(25)13-14-21(19)31-2/h4-15H,3H2,1-2H3,(H2,26,27,29,32).
What are the key properties of 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 512.43 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17186889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).