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

C19H19Br2N3O3S — CID 3255658

IUPAC2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)c(Br)c1
InChIInChI=1S/C19H19Br2N3O3S/c1-3-12-5-7-16(15(21)8-12)27-10-17(25)22-19(28)24-23-18(26)13-6-4-11(2)14(20)9-13/h4-9H,3,10H2,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyZNENJYOOTUIXHK-UHFFFAOYSA-N
MW529.25 g/mol
LogP3.80
Rot. Bonds5

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

2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide (PubChem CID 3255658) has the molecular formula C19H19Br2N3O3S and a molecular weight of 529.25 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
PubChem CID3255658
Molecular FormulaC19H19Br2N3O3S
Molecular Weight529.25 g/mol
Exact Mass526.95
IUPAC Name2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)c(Br)c1
InChIInChI=1S/C19H19Br2N3O3S/c1-3-12-5-7-16(15(21)8-12)27-10-17(25)22-19(28)24-23-18(26)13-6-4-11(2)14(20)9-13/h4-9H,3,10H2,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyZNENJYOOTUIXHK-UHFFFAOYSA-N
XLogP3.80
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.25
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
CID 3251592
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3477652
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-fluorobenzohydrazide
CID 4629070
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
CID 3255660
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142873
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide
CID 54786938
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
CID 17175455

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide (CID 3255658) is 2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide is CCc1ccc(OCC(=O)NC(=S)NNC(=O)c2ccc(C)c(Br)c2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is ZNENJYOOTUIXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O3S/c1-3-12-5-7-16(15(21)8-12)27-10-17(25)22-19(28)24-23-18(26)13-6-4-11(2)14(20)9-13/h4-9H,3,10H2,1-2H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide?
2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 529.25 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 3255658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).