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

C17H28N3O4S+ — CID 9284092

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCC[NH+]2CCOCC2)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)/p+1
InChIKeyWBOBZSMWNVFLRS-UHFFFAOYSA-O
MW370.50 g/mol
LogP-0.41
Rot. Bonds8

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

1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 9284092) has the molecular formula C17H28N3O4S+ and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID9284092
Molecular FormulaC17H28N3O4S+
Molecular Weight370.50 g/mol
Exact Mass370.18
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCC[NH+]2CCOCC2)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)/p+1
InChIKeyWBOBZSMWNVFLRS-UHFFFAOYSA-O
XLogP-0.41
TPSA65.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 9284092) is 1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)NCC[NH+]2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is WBOBZSMWNVFLRS-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 370.50 g/mol, XLogP of -0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ium-4-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9284092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).