1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea

C21H27N3O2S — CID 26825662

IUPAC1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea
SMILESCc1cc(OCC(=O)NNC(=S)Nc2cccc(C)c2C)ccc1C(C)C
InChIInChI=1S/C21H27N3O2S/c1-13(2)18-10-9-17(11-15(18)4)26-12-20(25)23-24-21(27)22-19-8-6-7-14(3)16(19)5/h6-11,13H,12H2,1-5H3,(H,23,25)(H2,22,24,27)
InChIKeyZDXZKRGUPDMJHO-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.13
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea

1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea (PubChem CID 26825662) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea
PubChem CID26825662
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea
SMILESCc1cc(OCC(=O)NNC(=S)Nc2cccc(C)c2C)ccc1C(C)C
InChIInChI=1S/C21H27N3O2S/c1-13(2)18-10-9-17(11-15(18)4)26-12-20(25)23-24-21(27)22-19-8-6-7-14(3)16(19)5/h6-11,13H,12H2,1-5H3,(H,23,25)(H2,22,24,27)
InChIKeyZDXZKRGUPDMJHO-UHFFFAOYSA-N
XLogP4.13
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.13
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-methyl-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylthiourea
CID 3303473
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19188150
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
2-(3-methyl-4-propan-2-ylphenoxy)-N-[(2-methyl-6-propan-2-ylphenyl)carbamothioyl]acetamide
CID 19188088
N-(3-methylphenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 729999
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
N-(2-bromophenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19180400
2-(3-methyl-4-propan-2-ylphenoxy)-N-(3-methyl-2-pyridinyl)acetamide
CID 27896918
N-(1-hydroxypropan-2-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 78857319
2-(3,5-dimethoxyphenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 99598387
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]thiophene-2-carbohydrazide
CID 9479375
N-(5-amino-2-methylphenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 120568802

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea (CID 26825662) is 1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea is Cc1cc(OCC(=O)NNC(=S)Nc2cccc(C)c2C)ccc1C(C)C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea?
The InChIKey is ZDXZKRGUPDMJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-13(2)18-10-9-17(11-15(18)4)26-12-20(25)23-24-21(27)22-19-8-6-7-14(3)16(19)5/h6-11,13H,12H2,1-5H3,(H,23,25)(H2,22,24,27).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea?
1-(2,3-dimethylphenyl)-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea has a molecular weight of 385.53 g/mol, XLogP of 4.13, 5 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-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 26825662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).