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

C18H29N3O4S — CID 9284101

IUPAC1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCCN2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C18H29N3O4S/c1-22-15-11-14(12-16(23-2)17(15)24-3)13-20-18(26)19-5-4-6-21-7-9-25-10-8-21/h11-12H,4-10,13H2,1-3H3,(H2,19,20,26)
InChIKeyFACNKKDRVWIXOI-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.40
Rot. Bonds9

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

1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 9284101) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID9284101
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCCN2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C18H29N3O4S/c1-22-15-11-14(12-16(23-2)17(15)24-3)13-20-18(26)19-5-4-6-21-7-9-25-10-8-21/h11-12H,4-10,13H2,1-3H3,(H2,19,20,26)
InChIKeyFACNKKDRVWIXOI-UHFFFAOYSA-N
XLogP1.40
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 9284101) is 1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)NCCCN2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is FACNKKDRVWIXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-22-15-11-14(12-16(23-2)17(15)24-3)13-20-18(26)19-5-4-6-21-7-9-25-10-8-21/h11-12H,4-10,13H2,1-3H3,(H2,19,20,26).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 383.51 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9284101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).