1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C17H27N3O4S — CID 9284093

IUPAC1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCN2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C17H27N3O4S/c1-21-14-10-13(11-15(22-2)16(14)23-3)12-19-17(25)18-4-5-20-6-8-24-9-7-20/h10-11H,4-9,12H2,1-3H3,(H2,18,19,25)
InChIKeyWBOBZSMWNVFLRS-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.01
Rot. Bonds8

About 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 9284093) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID9284093
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCN2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C17H27N3O4S/c1-21-14-10-13(11-15(22-2)16(14)23-3)12-19-17(25)18-4-5-20-6-8-24-9-7-20/h10-11H,4-9,12H2,1-3H3,(H2,18,19,25)
InChIKeyWBOBZSMWNVFLRS-UHFFFAOYSA-N
XLogP1.01
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 9284093) is 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)NCCN2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is WBOBZSMWNVFLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-21-14-10-13(11-15(22-2)16(14)23-3)12-19-17(25)18-4-5-20-6-8-24-9-7-20/h10-11H,4-9,12H2,1-3H3,(H2,18,19,25).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 369.49 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9284093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).