5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide

C21H24BrN3O4S — CID 17169576

IUPAC5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C21H24BrN3O4S/c1-5-28-18-9-7-15(22)11-17(18)20(27)23-21(30)25-24-19(26)14(4)29-16-8-6-12(2)13(3)10-16/h6-11,14H,5H2,1-4H3,(H,24,26)(H2,23,25,27,30)
InChIKeyUNRLAOIXAHLSHT-UHFFFAOYSA-N
MW494.41 g/mol
LogP3.57
Rot. Bonds6

About 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide

5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide (PubChem CID 17169576) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide
PubChem CID17169576
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC Name5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C21H24BrN3O4S/c1-5-28-18-9-7-15(22)11-17(18)20(27)23-21(30)25-24-19(26)14(4)29-16-8-6-12(2)13(3)10-16/h6-11,14H,5H2,1-4H3,(H,24,26)(H2,23,25,27,30)
InChIKeyUNRLAOIXAHLSHT-UHFFFAOYSA-N
XLogP3.57
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169546
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 17353395
5-bromo-2-ethoxy-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide
CID 17353100
3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
CID 17169512
5-bromo-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-2-propoxybenzamide
CID 17352396
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 17169540
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169591
5-bromo-2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923
5-bromo-N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052094

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide (CID 17169576) is 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(C)Oc1ccc(C)c(C)c1.
What is the InChIKey of 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is UNRLAOIXAHLSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-5-28-18-9-7-15(22)11-17(18)20(27)23-21(30)25-24-19(26)14(4)29-16-8-6-12(2)13(3)10-16/h6-11,14H,5H2,1-4H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide?
5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 494.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide is sourced from PubChem (CID 17169576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).