1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea

C15H29N3O4S — CID 95134085

IUPAC1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
SMILESCOC[C@@H](O)CN(C)C(=O)NC[C@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C15H29N3O4S/c1-17(9-13(19)10-21-2)14(20)16-11-15(3-8-23-12-15)18-4-6-22-7-5-18/h13,19H,3-12H2,1-2H3,(H,16,20)/t13-,15+/m0/s1
InChIKeyYIVZWANOPIFYEZ-DZGCQCFKSA-N
MW347.48 g/mol
LogP-0.16
Rot. Bonds7

About 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea

1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea (PubChem CID 95134085) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
PubChem CID95134085
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Name1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
SMILESCOC[C@@H](O)CN(C)C(=O)NC[C@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C15H29N3O4S/c1-17(9-13(19)10-21-2)14(20)16-11-15(3-8-23-12-15)18-4-6-22-7-5-18/h13,19H,3-12H2,1-2H3,(H,16,20)/t13-,15+/m0/s1
InChIKeyYIVZWANOPIFYEZ-DZGCQCFKSA-N
XLogP-0.16
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea (CID 95134085) is 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea is COC[C@@H](O)CN(C)C(=O)NC[C@]1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The InChIKey is YIVZWANOPIFYEZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-17(9-13(19)10-21-2)14(20)16-11-15(3-8-23-12-15)18-4-6-22-7-5-18/h13,19H,3-12H2,1-2H3,(H,16,20)/t13-,15+/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea has a molecular weight of 347.48 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea is sourced from PubChem (CID 95134085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).