1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C18H26N4O2S — CID 155514688

IUPAC1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCCN(C(=S)NCCCn1cncc1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H26N4O2S/c1-5-22(15-7-8-16(23-3)17(11-15)24-4)18(25)20-9-6-10-21-13-19-12-14(21)2/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,20,25)
InChIKeyNWNYHANFEKHZKU-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.00
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 155514688) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
PubChem CID155514688
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCCN(C(=S)NCCCn1cncc1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H26N4O2S/c1-5-22(15-7-8-16(23-3)17(11-15)24-4)18(25)20-9-6-10-21-13-19-12-14(21)2/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,20,25)
InChIKeyNWNYHANFEKHZKU-UHFFFAOYSA-N
XLogP3.00
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
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)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 155514688) is 1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is CCN(C(=S)NCCCn1cncc1C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is NWNYHANFEKHZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-5-22(15-7-8-16(23-3)17(11-15)24-4)18(25)20-9-6-10-21-13-19-12-14(21)2/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,20,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 362.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-1-ethyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 155514688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).