N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide

C19H19BrN2O3S — CID 1015265

IUPACN-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2cccc(C(C)=O)c2)c(Br)c1
InChIInChI=1S/C19H19BrN2O3S/c1-3-13-7-8-17(16(20)9-13)25-11-18(24)22-19(26)21-15-6-4-5-14(10-15)12(2)23/h4-10H,3,11H2,1-2H3,(H2,21,22,24,26)
InChIKeyWRIJDNHOUBNEEX-UHFFFAOYSA-N
MW435.34 g/mol
LogP4.11
Rot. Bonds6

About N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide

N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide (PubChem CID 1015265) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide
PubChem CID1015265
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2cccc(C(C)=O)c2)c(Br)c1
InChIInChI=1S/C19H19BrN2O3S/c1-3-13-7-8-17(16(20)9-13)25-11-18(24)22-19(26)21-15-6-4-5-14(10-15)12(2)23/h4-10H,3,11H2,1-2H3,(H2,21,22,24,26)
InChIKeyWRIJDNHOUBNEEX-UHFFFAOYSA-N
XLogP4.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
2-(2-bromo-4-ethylphenoxy)-N-(3-bromophenyl)acetamide
CID 19202087
methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
CID 3251592
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222658
N-[3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231336
N-[3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 17189191
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
CID 17170552
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221948
2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 26157958
methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
CID 17175455
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide (CID 1015265) is N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)NC(=S)Nc2cccc(C(C)=O)c2)c(Br)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide?
The InChIKey is WRIJDNHOUBNEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c1-3-13-7-8-17(16(20)9-13)25-11-18(24)22-19(26)21-15-6-4-5-14(10-15)12(2)23/h4-10H,3,11H2,1-2H3,(H2,21,22,24,26).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide?
N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide has a molecular weight of 435.34 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-2-(2-bromo-4-ethylphenoxy)acetamide is sourced from PubChem (CID 1015265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).