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

C29H32BrN3O3S — CID 17186866

IUPAC3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(CC)c2ccccc2)cc1Br
InChIInChI=1S/C29H32BrN3O3S/c1-3-5-6-12-19-36-26-18-17-21(20-24(26)30)27(34)32-29(37)31-25-16-11-10-15-23(25)28(35)33(4-2)22-13-8-7-9-14-22/h7-11,13-18,20H,3-6,12,19H2,1-2H3,(H2,31,32,34,37)
InChIKeyNFAGELUQORFDCX-UHFFFAOYSA-N
MW582.56 g/mol
LogP7.20
Rot. Bonds11

About 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide

3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide (PubChem CID 17186866) has the molecular formula C29H32BrN3O3S and a molecular weight of 582.56 g/mol. Its IUPAC name is 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
PubChem CID17186866
Molecular FormulaC29H32BrN3O3S
Molecular Weight582.56 g/mol
Exact Mass581.13
IUPAC Name3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(CC)c2ccccc2)cc1Br
InChIInChI=1S/C29H32BrN3O3S/c1-3-5-6-12-19-36-26-18-17-21(20-24(26)30)27(34)32-29(37)31-25-16-11-10-15-23(25)28(35)33(4-2)22-13-8-7-9-14-22/h7-11,13-18,20H,3-6,12,19H2,1-2H3,(H2,31,32,34,37)
InChIKeyNFAGELUQORFDCX-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

3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17186882
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 4959553
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-N-[[2-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074073
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17186889
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356979

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide (CID 17186866) is 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(CC)c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is NFAGELUQORFDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O3S/c1-3-5-6-12-19-36-26-18-17-21(20-24(26)30)27(34)32-29(37)31-25-16-11-10-15-23(25)28(35)33(4-2)22-13-8-7-9-14-22/h7-11,13-18,20H,3-6,12,19H2,1-2H3,(H2,31,32,34,37).
What are the key properties of 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-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 3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 17186866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).