1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea

C11H15N3O2S — CID 935758

IUPAC1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C11H15N3O2S/c1-12-11(17)14-13-10(15)7-8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,15)(H2,12,14,17)
InChIKeyOAUNZPNZVVWOBR-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.36
Rot. Bonds3

About 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea

1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea (PubChem CID 935758) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea
PubChem CID935758
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C11H15N3O2S/c1-12-11(17)14-13-10(15)7-8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,15)(H2,12,14,17)
InChIKeyOAUNZPNZVVWOBR-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
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-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea (CID 935758) is 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)Cc1ccc(OC)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea?
The InChIKey is OAUNZPNZVVWOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-12-11(17)14-13-10(15)7-8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,15)(H2,12,14,17).
What are the key properties of 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea?
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea has a molecular weight of 253.33 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 935758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).