1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea

C11H15N3O2S — CID 2230092

IUPAC1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea
SMILESCNC(=S)NNC(=O)COc1ccccc1C
InChIInChI=1S/C11H15N3O2S/c1-8-5-3-4-6-9(8)16-7-10(15)13-14-11(17)12-2/h3-6H,7H2,1-2H3,(H,13,15)(H2,12,14,17)
InChIKeyXAMVXDUMEPAEKD-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.50
Rot. Bonds3

About 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea

1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea (PubChem CID 2230092) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea
PubChem CID2230092
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea
SMILESCNC(=S)NNC(=O)COc1ccccc1C
InChIInChI=1S/C11H15N3O2S/c1-8-5-3-4-6-9(8)16-7-10(15)13-14-11(17)12-2/h3-6H,7H2,1-2H3,(H,13,15)(H2,12,14,17)
InChIKeyXAMVXDUMEPAEKD-UHFFFAOYSA-N
XLogP0.50
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea (CID 2230092) is 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea is CNC(=S)NNC(=O)COc1ccccc1C.
What is the InChIKey of 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea?
The InChIKey is XAMVXDUMEPAEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-8-5-3-4-6-9(8)16-7-10(15)13-14-11(17)12-2/h3-6H,7H2,1-2H3,(H,13,15)(H2,12,14,17).
What are the key properties of 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea?
1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea has a molecular weight of 253.33 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-(2-methylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 2230092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).