N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide

C29H32BrN3O3S — CID 17343732

IUPACN-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C29H32BrN3O3S/c1-3-4-5-11-18-36-26-17-16-22(30)19-24(26)27(34)32-29(37)31-25-15-10-9-14-23(25)28(35)33(2)20-21-12-7-6-8-13-21/h6-10,12-17,19H,3-5,11,18,20H2,1-2H3,(H2,31,32,34,37)
InChIKeyMLMYFDHTVKDIQL-UHFFFAOYSA-N
MW582.56 g/mol
LogP6.81
Rot. Bonds11

About N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide

N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide (PubChem CID 17343732) has the molecular formula C29H32BrN3O3S and a molecular weight of 582.56 g/mol. Its IUPAC name is N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
PubChem CID17343732
Molecular FormulaC29H32BrN3O3S
Molecular Weight582.56 g/mol
Exact Mass581.13
IUPAC NameN-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C29H32BrN3O3S/c1-3-4-5-11-18-36-26-17-16-22(30)19-24(26)27(34)32-29(37)31-25-15-10-9-14-23(25)28(35)33(2)20-21-12-7-6-8-13-21/h6-10,12-17,19H,3-5,11,18,20H2,1-2H3,(H2,31,32,34,37)
InChIKeyMLMYFDHTVKDIQL-UHFFFAOYSA-N
XLogP6.81
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 ≤ 56.81
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

N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
CID 4947209
5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093697
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17343731
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356979
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17186882
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629

Frequently Asked Questions

What is the IUPAC name of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide?
The IUPAC name of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide (CID 17343732) is N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide.
What is the SMILES notation for N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide?
The canonical SMILES for N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide?
The InChIKey is MLMYFDHTVKDIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O3S/c1-3-4-5-11-18-36-26-17-16-22(30)19-24(26)27(34)32-29(37)31-25-15-10-9-14-23(25)28(35)33(2)20-21-12-7-6-8-13-21/h6-10,12-17,19H,3-5,11,18,20H2,1-2H3,(H2,31,32,34,37).
What are the key properties of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide?
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide has a molecular weight of 582.56 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide is sourced from PubChem (CID 17343732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).