1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea

C₁₁H₁₆N₂OS — CID 7944938

About 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea

1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea (PubChem CID 7944938) has the molecular formula C₁₁H₁₆N₂OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea
• PubChem CID: 7944938
• Molecular Formula: C₁₁H₁₆N₂OS
• Molecular Weight: 224.33 g/mol
• Exact Mass: 224.10
• IUPAC Name: 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea
• SMILES: CNC(=S)N[C@H](C)c1ccccc1OC
• InChI: InChI=1S/C11H16N2OS/c1-8(13-11(15)12-2)9-6-4-5-7-10(9)14-3/h4-8H,1-3H3,(H2,12,13,15)/t8-/m1/s1
• InChIKey: XYCNURHJCAXWOB-MRVPVSSYSA-N
• XLogP: 1.85
• TPSA: 33.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.33
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea?

The IUPAC name of 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea (CID 7944938) is 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea.

What is the SMILES notation for 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea?

The canonical SMILES for 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea is CNC(=S)N[C@H](C)c1ccccc1OC.

What is the InChIKey of 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea?

The InChIKey is XYCNURHJCAXWOB-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8(13-11(15)12-2)9-6-4-5-7-10(9)14-3/h4-8H,1-3H3,(H2,12,13,15)/t8-/m1/s1.

What are the key properties of 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea?

1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea has a molecular weight of 224.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2-methoxyphenyl)ethyl]-3-methylthiourea is sourced from PubChem (CID 7944938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7944938 — identifiers, structure, computed properties (public domain)

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