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

C27H28BrN3O3S — CID 17350497

IUPACN-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C27H28BrN3O3S/c1-3-4-16-34-24-15-14-20(28)17-22(24)25(32)30-27(35)29-23-13-9-8-12-21(23)26(33)31(2)18-19-10-6-5-7-11-19/h5-15,17H,3-4,16,18H2,1-2H3,(H2,29,30,32,35)
InChIKeyWBBLTSYTVSMLON-UHFFFAOYSA-N
MW554.51 g/mol
LogP6.03
Rot. Bonds9

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

N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide (PubChem CID 17350497) has the molecular formula C27H28BrN3O3S and a molecular weight of 554.51 g/mol. Its IUPAC name is N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide.

Molecular Properties

Compound NameN-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
PubChem CID17350497
Molecular FormulaC27H28BrN3O3S
Molecular Weight554.51 g/mol
Exact Mass553.10
IUPAC NameN-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C27H28BrN3O3S/c1-3-4-16-34-24-15-14-20(28)17-22(24)25(32)30-27(35)29-23-13-9-8-12-21(23)26(33)31(2)18-19-10-6-5-7-11-19/h5-15,17H,3-4,16,18H2,1-2H3,(H2,29,30,32,35)
InChIKeyWBBLTSYTVSMLON-UHFFFAOYSA-N
XLogP6.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 56.03
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-hexoxybenzamide
CID 17343732
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
CID 4947209
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
5-bromo-2-butoxy-N-[[2-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350516
5-bromo-2-hexoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093697
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-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
5-bromo-2-butoxy-N-[2-(dimethylcarbamoyl)phenyl]benzamide
CID 17350057
5-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357629
5-bromo-2-butoxy-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350455

Frequently Asked Questions

What is the IUPAC name of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
The IUPAC name of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide (CID 17350497) is N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide.
What is the SMILES notation for N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
The canonical SMILES for N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide is CCCCOc1ccc(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-butoxybenzamide?
The InChIKey is WBBLTSYTVSMLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3S/c1-3-4-16-34-24-15-14-20(28)17-22(24)25(32)30-27(35)29-23-13-9-8-12-21(23)26(33)31(2)18-19-10-6-5-7-11-19/h5-15,17H,3-4,16,18H2,1-2H3,(H2,29,30,32,35).
What are the key properties of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide has a molecular weight of 554.51 g/mol, XLogP of 6.03, 9 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-butoxybenzamide is sourced from PubChem (CID 17350497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).