1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea

C17H31N3O2S — CID 3467896

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOCCNC(=S)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C17H31N3O2S/c1-21-12-7-18-17(23)20(15-16-5-3-2-4-6-16)9-8-19-10-13-22-14-11-19/h2-3,16H,4-15H2,1H3,(H,18,23)
InChIKeyPKOSXDLRDRVUKY-UHFFFAOYSA-N
MW341.52 g/mol
LogP1.50
Rot. Bonds8

About 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea

1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3467896) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID3467896
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOCCNC(=S)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C17H31N3O2S/c1-21-12-7-18-17(23)20(15-16-5-3-2-4-6-16)9-8-19-10-13-22-14-11-19/h2-3,16H,4-15H2,1H3,(H,18,23)
InChIKeyPKOSXDLRDRVUKY-UHFFFAOYSA-N
XLogP1.50
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 3467896) is 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea is COCCNC(=S)N(CCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is PKOSXDLRDRVUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-21-12-7-18-17(23)20(15-16-5-3-2-4-6-16)9-8-19-10-13-22-14-11-19/h2-3,16H,4-15H2,1H3,(H,18,23).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 341.52 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3467896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).