1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea

C17H27N3OS — CID 97224625

IUPAC1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@H](c1ccncc1)N(CC)C(=O)NC[C@]1(C)CCCS1
InChIInChI=1S/C17H27N3OS/c1-4-15(14-7-10-18-11-8-14)20(5-2)16(21)19-13-17(3)9-6-12-22-17/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,19,21)/t15-,17+/m1/s1
InChIKeyPVYUDQLMENPNPW-WBVHZDCISA-N
MW321.49 g/mol
LogP3.85
Rot. Bonds6

About 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea

1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea (PubChem CID 97224625) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea
PubChem CID97224625
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea
SMILESCC[C@H](c1ccncc1)N(CC)C(=O)NC[C@]1(C)CCCS1
InChIInChI=1S/C17H27N3OS/c1-4-15(14-7-10-18-11-8-14)20(5-2)16(21)19-13-17(3)9-6-12-22-17/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,19,21)/t15-,17+/m1/s1
InChIKeyPVYUDQLMENPNPW-WBVHZDCISA-N
XLogP3.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea?
The IUPAC name of 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea (CID 97224625) is 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea.
What is the SMILES notation for 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea?
The canonical SMILES for 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea is CC[C@H](c1ccncc1)N(CC)C(=O)NC[C@]1(C)CCCS1.
What is the InChIKey of 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea?
The InChIKey is PVYUDQLMENPNPW-WBVHZDCISA-N. The full InChI is InChI=1S/C17H27N3OS/c1-4-15(14-7-10-18-11-8-14)20(5-2)16(21)19-13-17(3)9-6-12-22-17/h7-8,10-11,15H,4-6,9,12-13H2,1-3H3,(H,19,21)/t15-,17+/m1/s1.
What are the key properties of 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea?
1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea has a molecular weight of 321.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(2S)-2-methylthiolan-2-yl]methyl]-1-[(1R)-1-pyridin-4-ylpropyl]urea is sourced from PubChem (CID 97224625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).