1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea

C15H20N4O2S — CID 6539193

IUPAC1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2ccnc2)c(OC)c1
InChIInChI=1S/C15H20N4O2S/c1-20-12-4-5-13(14(10-12)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)
InChIKeySGQVMDKCGLZQOU-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.28
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea

1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 6539193) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID6539193
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2ccnc2)c(OC)c1
InChIInChI=1S/C15H20N4O2S/c1-20-12-4-5-13(14(10-12)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)
InChIKeySGQVMDKCGLZQOU-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-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea (CID 6539193) is 1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea is COc1ccc(NC(=S)NCCCn2ccnc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is SGQVMDKCGLZQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-20-12-4-5-13(14(10-12)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-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
1-(2,4-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-(2,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 6539193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).