1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea

C20H25N3O2S — CID 7923396

IUPAC1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(OCCC(=O)NNC(=S)Nc2cccc(C)c2C)c1
InChIInChI=1S/C20H25N3O2S/c1-13-8-9-15(3)18(12-13)25-11-10-19(24)22-23-20(26)21-17-7-5-6-14(2)16(17)4/h5-9,12H,10-11H2,1-4H3,(H,22,24)(H2,21,23,26)
InChIKeyVBBIRVOQOREORC-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.71
Rot. Bonds5

About 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea

1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 7923396) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID7923396
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(OCCC(=O)NNC(=S)Nc2cccc(C)c2C)c1
InChIInChI=1S/C20H25N3O2S/c1-13-8-9-15(3)18(12-13)25-11-10-19(24)22-23-20(26)21-17-7-5-6-14(2)16(17)4/h5-9,12H,10-11H2,1-4H3,(H,22,24)(H2,21,23,26)
InChIKeyVBBIRVOQOREORC-UHFFFAOYSA-N
XLogP3.71
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.71
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-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]thiourea
CID 30871598
1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 35780237
N-(2-acetylphenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 4803683
3-(2,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 26909495
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
N'-[3-(2,5-dimethylphenoxy)propanoyl]benzohydrazide
CID 7780022
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
2-[[2-(2,5-dimethylphenoxy)acetyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 8503646
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 9480040
N-(2-cyanophenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 43824298
1-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902
3-(2,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 26290770

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea (CID 7923396) is 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea is Cc1ccc(C)c(OCCC(=O)NNC(=S)Nc2cccc(C)c2C)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is VBBIRVOQOREORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13-8-9-15(3)18(12-13)25-11-10-19(24)22-23-20(26)21-17-7-5-6-14(2)16(17)4/h5-9,12H,10-11H2,1-4H3,(H,22,24)(H2,21,23,26).
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea?
1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 371.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 7923396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).