1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea

C16H22N4O3S — CID 6539195

IUPAC1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCCCn2ccnc2)cc(OC)c1OC
InChIInChI=1S/C16H22N4O3S/c1-21-13-9-12(10-14(22-2)15(13)23-3)19-16(24)18-5-4-7-20-8-6-17-11-20/h6,8-11H,4-5,7H2,1-3H3,(H2,18,19,24)
InChIKeyJGXDXIDOUTYMPQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.29
Rot. Bonds8

About 1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea

1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 6539195) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID6539195
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCCCn2ccnc2)cc(OC)c1OC
InChIInChI=1S/C16H22N4O3S/c1-21-13-9-12(10-14(22-2)15(13)23-3)19-16(24)18-5-4-7-20-8-6-17-11-20/h6,8-11H,4-5,7H2,1-3H3,(H2,18,19,24)
InChIKeyJGXDXIDOUTYMPQ-UHFFFAOYSA-N
XLogP2.29
TPSA69.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea (CID 6539195) is 1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)NCCCn2ccnc2)cc(OC)c1OC.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is JGXDXIDOUTYMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-21-13-9-12(10-14(22-2)15(13)23-3)19-16(24)18-5-4-7-20-8-6-17-11-20/h6,8-11H,4-5,7H2,1-3H3,(H2,18,19,24).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 350.44 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 6539195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).