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

C16H22N4O2S — CID 6539202

IUPAC3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea
SMILESCOc1ccc(NC(=S)N(C)CCCn2ccnc2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-19(8-4-9-20-10-7-17-12-20)16(23)18-13-5-6-14(21-2)15(11-13)22-3/h5-7,10-12H,4,8-9H2,1-3H3,(H,18,23)
InChIKeyMUEQVAIDIVXSHK-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.62
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea (PubChem CID 6539202) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea
PubChem CID6539202
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea
SMILESCOc1ccc(NC(=S)N(C)CCCn2ccnc2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-19(8-4-9-20-10-7-17-12-20)16(23)18-13-5-6-14(21-2)15(11-13)22-3/h5-7,10-12H,4,8-9H2,1-3H3,(H,18,23)
InChIKeyMUEQVAIDIVXSHK-UHFFFAOYSA-N
XLogP2.62
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea (CID 6539202) is 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea is COc1ccc(NC(=S)N(C)CCCn2ccnc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea?
The InChIKey is MUEQVAIDIVXSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-19(8-4-9-20-10-7-17-12-20)16(23)18-13-5-6-14(21-2)15(11-13)22-3/h5-7,10-12H,4,8-9H2,1-3H3,(H,18,23).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea?
3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea has a molecular weight of 334.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)-1-methylthiourea is sourced from PubChem (CID 6539202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).