2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide

C20H23N3O3S — CID 3462211

IUPAC2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)CCc2ccccc2)c1
InChIInChI=1S/C20H23N3O3S/c1-14-8-9-15(2)17(12-14)26-13-19(25)21-20(27)23-22-18(24)11-10-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyDHYYKROQTGQHDZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.34
Rot. Bonds6

About 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide

2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide (PubChem CID 3462211) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
PubChem CID3462211
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
SMILESCc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)CCc2ccccc2)c1
InChIInChI=1S/C20H23N3O3S/c1-14-8-9-15(2)17(12-14)26-13-19(25)21-20(27)23-22-18(24)11-10-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyDHYYKROQTGQHDZ-UHFFFAOYSA-N
XLogP2.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.34
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'}

Analyze 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dimethylphenoxy)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]acetamide
CID 3462212
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781
N-(2-chlorophenyl)-4-[2-[[2-(2,5-dimethylphenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 3477654
N-[(carbamothioylamino)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 3462202
2-(2,5-dimethylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 5207867
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371958
2-(2,5-dimethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
CID 916665
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542
1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 7988123
N'-[2-(2,5-dimethylphenoxy)acetyl]-3,3-diphenylpropanehydrazide
CID 7943424
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide (CID 3462211) is 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide is Cc1ccc(C)c(OCC(=O)NC(=S)NNC(=O)CCc2ccccc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide?
The InChIKey is DHYYKROQTGQHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-14-8-9-15(2)17(12-14)26-13-19(25)21-20(27)23-22-18(24)11-10-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide?
2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide has a molecular weight of 385.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide is sourced from PubChem (CID 3462211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).