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

C17H26N4O4S — CID 6906714

IUPAC1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C17H26N4O4S/c1-22-14-10-13(11-15(23-2)16(14)24-3)12-19-20-17(26)18-4-5-21-6-8-25-9-7-21/h10-12H,4-9H2,1-3H3,(H2,18,20,26)/b19-12+
InChIKeyRQVWJQVSICBLPE-XDHOZWIPSA-N
MW382.49 g/mol
LogP0.84
Rot. Bonds8

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

1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 6906714) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID6906714
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C17H26N4O4S/c1-22-14-10-13(11-15(23-2)16(14)24-3)12-19-20-17(26)18-4-5-21-6-8-25-9-7-21/h10-12H,4-9H2,1-3H3,(H2,18,20,26)/b19-12+
InChIKeyRQVWJQVSICBLPE-XDHOZWIPSA-N
XLogP0.84
TPSA76.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (CID 6906714) is 1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is RQVWJQVSICBLPE-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-22-14-10-13(11-15(23-2)16(14)24-3)12-19-20-17(26)18-4-5-21-6-8-25-9-7-21/h10-12H,4-9H2,1-3H3,(H2,18,20,26)/b19-12+.
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 382.49 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6906714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).