2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

C22H27N3O4S — CID 4927101

IUPAC2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1cc(C)ccc1C(C)C
InChIInChI=1S/C22H27N3O4S/c1-5-28-18-9-7-6-8-17(18)21(27)23-22(30)25-24-20(26)13-29-19-12-15(4)10-11-16(19)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H2,23,25,27,30)
InChIKeyODEQDXXPDRIVCO-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.23
Rot. Bonds7

About 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4927101) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4927101
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1cc(C)ccc1C(C)C
InChIInChI=1S/C22H27N3O4S/c1-5-28-18-9-7-6-8-17(18)21(27)23-22(30)25-24-20(26)13-29-19-12-15(4)10-11-16(19)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H2,23,25,27,30)
InChIKeyODEQDXXPDRIVCO-UHFFFAOYSA-N
XLogP3.23
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.23
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-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 4927105
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045980
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946159
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946157
ethyl 4-[2-[2-[(2-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932870
2,4-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 7600117
2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4944753
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4927101) is 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is CCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1cc(C)ccc1C(C)C.
What is the InChIKey of 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is ODEQDXXPDRIVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-5-28-18-9-7-6-8-17(18)21(27)23-22(30)25-24-20(26)13-29-19-12-15(4)10-11-16(19)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4927101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).