1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea

C15H19N5OS — CID 6061337

IUPAC1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H19N5OS/c1-12(18-19-15(22)17-8-10-21-2)13-3-5-14(6-4-13)20-9-7-16-11-20/h3-7,9,11H,8,10H2,1-2H3,(H2,17,19,22)/b18-12+
InChIKeyMORMFMXGUXFXPZ-LDADJPATSA-N
MW317.42 g/mol
LogP1.71
Rot. Bonds6

About 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 6061337) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID6061337
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H19N5OS/c1-12(18-19-15(22)17-8-10-21-2)13-3-5-14(6-4-13)20-9-7-16-11-20/h3-7,9,11H,8,10H2,1-2H3,(H2,17,19,22)/b18-12+
InChIKeyMORMFMXGUXFXPZ-LDADJPATSA-N
XLogP1.71
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea (CID 6061337) is 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is MORMFMXGUXFXPZ-LDADJPATSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-12(18-19-15(22)17-8-10-21-2)13-3-5-14(6-4-13)20-9-7-16-11-20/h3-7,9,11H,8,10H2,1-2H3,(H2,17,19,22)/b18-12+.
What are the key properties of 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 317.42 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 6061337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).