1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea

C17H19N3O2S — CID 40632106

IUPAC1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)COc2ccccc2)c1C
InChIInChI=1S/C17H19N3O2S/c1-12-7-6-10-15(13(12)2)18-17(23)20-19-16(21)11-22-14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,23)
InChIKeyKKTWPGCRVRFBFQ-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.70
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea

1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea (PubChem CID 40632106) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
PubChem CID40632106
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)COc2ccccc2)c1C
InChIInChI=1S/C17H19N3O2S/c1-12-7-6-10-15(13(12)2)18-17(23)20-19-16(21)11-22-14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,23)
InChIKeyKKTWPGCRVRFBFQ-UHFFFAOYSA-N
XLogP2.70
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea
CID 26825662
N-[4-(2,3-dimethylanilino)phenyl]-2-phenoxyacetamide
CID 112986448
1-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357
N-[2-methyl-3-[(2-phenoxyacetyl)amino]phenyl]propanamide
CID 38300689
1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
CID 7923396
1-(2,3-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108888843
N-(2,3-dimethylphenyl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 27808986
1-(2,3-dimethylphenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 35780197
1-[[2-(3-fluorophenoxy)acetyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468538
1-(2,3-dimethylphenyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]urea
CID 24819119

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea (CID 40632106) is 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea is Cc1cccc(NC(=S)NNC(=O)COc2ccccc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea?
The InChIKey is KKTWPGCRVRFBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-7-6-10-15(13(12)2)18-17(23)20-19-16(21)11-22-14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea?
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea has a molecular weight of 329.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea is sourced from PubChem (CID 40632106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).