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

C18H30N3O4S+ — CID 9284100

IUPAC1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCC[NH+]2CCOCC2)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)/p+1
InChIKeyFACNKKDRVWIXOI-UHFFFAOYSA-O
MW384.52 g/mol
LogP-0.02
Rot. Bonds9

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

1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 9284100) has the molecular formula C18H30N3O4S+ and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID9284100
Molecular FormulaC18H30N3O4S+
Molecular Weight384.52 g/mol
Exact Mass384.20
IUPAC Name1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCC[NH+]2CCOCC2)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)/p+1
InChIKeyFACNKKDRVWIXOI-UHFFFAOYSA-O
XLogP-0.02
TPSA65.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
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-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 9284100) is 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)NCCC[NH+]2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is FACNKKDRVWIXOI-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 384.52 g/mol, XLogP of -0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ium-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9284100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).