5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

C19H20BrN3O3S — CID 17051104

IUPAC5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20BrN3O3S/c1-11(2)10-26-16-8-5-13(20)9-15(16)18(25)23-19(27)22-14-6-3-12(4-7-14)17(21)24/h3-9,11H,10H2,1-2H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyRMQLTUJUCGIHRN-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.71
Rot. Bonds6

About 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17051104) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17051104
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20BrN3O3S/c1-11(2)10-26-16-8-5-13(20)9-15(16)18(25)23-19(27)22-14-6-3-12(4-7-14)17(21)24/h3-9,11H,10H2,1-2H3,(H2,21,24)(H2,22,23,25,27)
InChIKeyRMQLTUJUCGIHRN-UHFFFAOYSA-N
XLogP3.71
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351970
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide
CID 17199392
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051240
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051325

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17051104) is 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is CC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is RMQLTUJUCGIHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-11(2)10-26-16-8-5-13(20)9-15(16)18(25)23-19(27)22-14-6-3-12(4-7-14)17(21)24/h3-9,11H,10H2,1-2H3,(H2,21,24)(H2,22,23,25,27).
What are the key properties of 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 450.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17051104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).