3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C19H20BrN3O3S — CID 28642963

IUPAC3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O3S/c1-11(2)26-16-9-6-13(10-15(16)20)18(25)23-19(27)22-14-7-4-12(5-8-14)17(24)21-3/h4-11H,1-3H3,(H,21,24)(H2,22,23,25,27)
InChIKeyDZEMBTQQITZCQH-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.72
Rot. Bonds5

About 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 28642963) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID28642963
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C19H20BrN3O3S/c1-11(2)26-16-9-6-13(10-15(16)20)18(25)23-19(27)22-14-7-4-12(5-8-14)17(24)21-3/h4-11H,1-3H3,(H,21,24)(H2,22,23,25,27)
InChIKeyDZEMBTQQITZCQH-UHFFFAOYSA-N
XLogP3.72
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.72
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

3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 43887994
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17205368
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17232146
3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356066
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
N-(4-acetylphenyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355171
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 28642963) is 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is DZEMBTQQITZCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-11(2)26-16-9-6-13(10-15(16)20)18(25)23-19(27)22-14-7-4-12(5-8-14)17(24)21-3/h4-11H,1-3H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 450.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 28642963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).