1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

C17H27N3O3S — CID 2406329

IUPAC1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cc(C)c(NC(=S)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C17H27N3O3S/c1-13-11-15(21-2)16(22-3)12-14(13)19-17(24)18-5-4-6-20-7-9-23-10-8-20/h11-12H,4-10H2,1-3H3,(H2,18,19,24)
InChIKeyZTGXGZAJGOCKKI-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.02
Rot. Bonds7

About 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 2406329) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID2406329
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cc(C)c(NC(=S)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C17H27N3O3S/c1-13-11-15(21-2)16(22-3)12-14(13)19-17(24)18-5-4-6-20-7-9-23-10-8-20/h11-12H,4-10H2,1-3H3,(H2,18,19,24)
InChIKeyZTGXGZAJGOCKKI-UHFFFAOYSA-N
XLogP2.02
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 2406329) is 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is COc1cc(C)c(NC(=S)NCCCN2CCOCC2)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is ZTGXGZAJGOCKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-13-11-15(21-2)16(22-3)12-14(13)19-17(24)18-5-4-6-20-7-9-23-10-8-20/h11-12H,4-10H2,1-3H3,(H2,18,19,24).
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 353.49 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 2406329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).