1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

C15H27N3O3S — CID 95158483

IUPAC1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
SMILESO=C(NC[C@H]1CCOC1)NC[C@@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C15H27N3O3S/c19-14(16-9-13-1-5-21-10-13)17-11-15(2-8-22-12-15)18-3-6-20-7-4-18/h13H,1-12H2,(H2,16,17,19)/t13-,15+/m1/s1
InChIKeyVBPXSUUTKLHBMB-HIFRSBDPSA-N
MW329.47 g/mol
LogP0.53
Rot. Bonds5

About 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea

1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (PubChem CID 95158483) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
PubChem CID95158483
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Name1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
SMILESO=C(NC[C@H]1CCOC1)NC[C@@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C15H27N3O3S/c19-14(16-9-13-1-5-21-10-13)17-11-15(2-8-22-12-15)18-3-6-20-7-4-18/h13H,1-12H2,(H2,16,17,19)/t13-,15+/m1/s1
InChIKeyVBPXSUUTKLHBMB-HIFRSBDPSA-N
XLogP0.53
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The IUPAC name of 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea (CID 95158483) is 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is O=C(NC[C@H]1CCOC1)NC[C@@]1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
The InChIKey is VBPXSUUTKLHBMB-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H27N3O3S/c19-14(16-9-13-1-5-21-10-13)17-11-15(2-8-22-12-15)18-3-6-20-7-4-18/h13H,1-12H2,(H2,16,17,19)/t13-,15+/m1/s1.
What are the key properties of 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea?
1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea has a molecular weight of 329.47 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 95158483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).