1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea

C16H29N3O2S — CID 129433459

IUPAC1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
SMILESC=CC[C@@H](CC)NC(=O)NC[C@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C16H29N3O2S/c1-3-5-14(4-2)18-15(20)17-12-16(6-11-22-13-16)19-7-9-21-10-8-19/h3,14H,1,4-13H2,2H3,(H2,17,18,20)/t14-,16-/m1/s1
InChIKeyOPXMRQUXUBHLTL-GDBMZVCRSA-N
MW327.49 g/mol
LogP1.85
Rot. Bonds7

About 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea

1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea (PubChem CID 129433459) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
PubChem CID129433459
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
SMILESC=CC[C@@H](CC)NC(=O)NC[C@]1(N2CCOCC2)CCSC1
InChIInChI=1S/C16H29N3O2S/c1-3-5-14(4-2)18-15(20)17-12-16(6-11-22-13-16)19-7-9-21-10-8-19/h3,14H,1,4-13H2,2H3,(H2,17,18,20)/t14-,16-/m1/s1
InChIKeyOPXMRQUXUBHLTL-GDBMZVCRSA-N
XLogP1.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The IUPAC name of 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea (CID 129433459) is 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea is C=CC[C@@H](CC)NC(=O)NC[C@]1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
The InChIKey is OPXMRQUXUBHLTL-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-3-5-14(4-2)18-15(20)17-12-16(6-11-22-13-16)19-7-9-21-10-8-19/h3,14H,1,4-13H2,2H3,(H2,17,18,20)/t14-,16-/m1/s1.
What are the key properties of 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea?
1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea has a molecular weight of 327.49 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-hex-5-en-3-yl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea is sourced from PubChem (CID 129433459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).