2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide

C19H21N3O4S — CID 3462212

IUPAC2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)COc2ccccc2)c1
InChIInChI=1S/C19H21N3O4S/c1-13-8-9-14(2)16(10-13)26-11-17(23)20-19(27)22-21-18(24)12-25-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,21,24)(H2,20,22,23,27)
InChIKeyAWTUESRPIOKSCA-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.78
Rot. Bonds6

About 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide

2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide (PubChem CID 3462212) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide
PubChem CID3462212
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)COc2ccccc2)c1
InChIInChI=1S/C19H21N3O4S/c1-13-8-9-14(2)16(10-13)26-11-17(23)20-19(27)22-21-18(24)12-25-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,21,24)(H2,20,22,23,27)
InChIKeyAWTUESRPIOKSCA-UHFFFAOYSA-N
XLogP1.78
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.78
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-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
CID 3462211
N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3462202
N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 3477654
2-(2,5-dimethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
CID 916665
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-phenoxypropanehydrazide
CID 3473295
2-(2,5-dimethylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 5207867
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420
N'-[2-(2,5-dimethylphenoxy)acetyl]-3,3-diphenylpropanehydrazide
CID 7943424
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3477652
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide (CID 3462212) is 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide is Cc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)COc2ccccc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide?
The InChIKey is AWTUESRPIOKSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-8-9-14(2)16(10-13)26-11-17(23)20-19(27)22-21-18(24)12-25-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,21,24)(H2,20,22,23,27).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide?
2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide has a molecular weight of 387.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 3462212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).