N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide

C21H24BrN3O4S — CID 17142873

IUPACN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)c(Br)c1
InChIInChI=1S/C21H24BrN3O4S/c1-4-14-8-9-18(17(22)10-14)28-12-19(26)24-25-21(30)23-20(27)15-6-5-7-16(11-15)29-13(2)3/h5-11,13H,4,12H2,1-3H3,(H,24,26)(H2,23,25,27,30)
InChIKeyBGBZWXRZTUOMGO-UHFFFAOYSA-N
MW494.41 g/mol
LogP3.51
Rot. Bonds7

About N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142873) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142873
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC NameN-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)c(Br)c1
InChIInChI=1S/C21H24BrN3O4S/c1-4-14-8-9-18(17(22)10-14)28-12-19(26)24-25-21(30)23-20(27)15-6-5-7-16(11-15)29-13(2)3/h5-11,13H,4,12H2,1-3H3,(H,24,26)(H2,23,25,27,30)
InChIKeyBGBZWXRZTUOMGO-UHFFFAOYSA-N
XLogP3.51
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.51
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

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134864
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150251
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-3-propan-2-yloxybenzohydrazide
CID 17142569
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982157
methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
CID 17175455
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134530
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982146
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17045696
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140789

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142873) is N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)c(Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is BGBZWXRZTUOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-4-14-8-9-18(17(22)10-14)28-12-19(26)24-25-21(30)23-20(27)15-6-5-7-16(11-15)29-13(2)3/h5-11,13H,4,12H2,1-3H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 494.41 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17142873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).