1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea

C17H28N4OS — CID 129006470

About 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea

1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea (PubChem CID 129006470) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea.

Molecular Properties

• Compound Name: 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea
• PubChem CID: 129006470
• Molecular Formula: C17H28N4OS
• Molecular Weight: 336.51 g/mol
• Exact Mass: 336.20
• IUPAC Name: 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea
• SMILES: CSCC(C)NC(=O)N(C)C[C@@H]1CCN(C)[C@H]1c1cccnc1
• InChI: InChI=1S/C17H28N4OS/c1-13(12-23-4)19-17(22)21(3)11-15-7-9-20(2)16(15)14-6-5-8-18-10-14/h5-6,8,10,13,15-16H,7,9,11-12H2,1-4H3,(H,19,22)/t13?,15-,16-/m0/s1
• InChIKey: QPQIINMWLLEYJI-FMYDAXTQSA-N
• XLogP: 2.47
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.51
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?

The IUPAC name of 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea (CID 129006470) is 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea.

What is the SMILES notation for 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?

The canonical SMILES for 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea is CSCC(C)NC(=O)N(C)C[C@@H]1CCN(C)[C@H]1c1cccnc1.

What is the InChIKey of 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?

The InChIKey is QPQIINMWLLEYJI-FMYDAXTQSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-13(12-23-4)19-17(22)21(3)11-15-7-9-20(2)16(15)14-6-5-8-18-10-14/h5-6,8,10,13,15-16H,7,9,11-12H2,1-4H3,(H,19,22)/t13?,15-,16-/m0/s1.

What are the key properties of 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea?

1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea has a molecular weight of 336.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-3-(1-methylsulfanylpropan-2-yl)urea is sourced from PubChem (CID 129006470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).