1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea

C15H20N4O2S — CID 6539196

IUPAC1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
InChIKeyFZQXMGLQANXZRP-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.28
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 6539196) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID6539196
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
InChIKeyFZQXMGLQANXZRP-UHFFFAOYSA-N
XLogP2.28
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.28
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-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea (CID 6539196) is 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea is COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is FZQXMGLQANXZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 320.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 6539196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).