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

C29H32BrN3O3S — CID 17229952

IUPAC5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N(CC)c2ccccc2)cc1
InChIInChI=1S/C29H32BrN3O3S/c1-3-5-6-10-19-36-26-18-15-22(30)20-25(26)27(34)32-29(37)31-23-16-13-21(14-17-23)28(35)33(4-2)24-11-8-7-9-12-24/h7-9,11-18,20H,3-6,10,19H2,1-2H3,(H2,31,32,34,37)
InChIKeyGQQAESWLEZEYHK-UHFFFAOYSA-N
MW582.56 g/mol
LogP7.20
Rot. Bonds11

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

5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 17229952) has the molecular formula C29H32BrN3O3S and a molecular weight of 582.56 g/mol. Its IUPAC name is 5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID17229952
Molecular FormulaC29H32BrN3O3S
Molecular Weight582.56 g/mol
Exact Mass581.13
IUPAC Name5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N(CC)c2ccccc2)cc1
InChIInChI=1S/C29H32BrN3O3S/c1-3-5-6-10-19-36-26-18-15-22(30)20-25(26)27(34)32-29(37)31-23-16-13-21(14-17-23)28(35)33(4-2)24-11-8-7-9-12-24/h7-9,11-18,20H,3-6,10,19H2,1-2H3,(H2,31,32,34,37)
InChIKeyGQQAESWLEZEYHK-UHFFFAOYSA-N
XLogP7.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197158
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17222173
5-bromo-N-[4-[ethyl(phenyl)carbamoyl]phenyl]-2-methoxybenzamide
CID 17229681
4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 54791552
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17186882
5-bromo-N-[(4-cyanophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343605

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide (CID 17229952) is 5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N(CC)c2ccccc2)cc1.
What is the InChIKey of 5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is GQQAESWLEZEYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O3S/c1-3-5-6-10-19-36-26-18-15-22(30)20-25(26)27(34)32-29(37)31-23-16-13-21(14-17-23)28(35)33(4-2)24-11-8-7-9-12-24/h7-9,11-18,20H,3-6,10,19H2,1-2H3,(H2,31,32,34,37).
What are the key properties of 5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 582.56 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17229952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).