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

C16H22N4O2S — CID 6539198

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-21-14-6-5-13(11-15(14)22-2)19-16(23)18-7-3-4-9-20-10-8-17-12-20/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H2,18,19,23)
InChIKeyVXLOBFQYXFELEU-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.67
Rot. Bonds8

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

1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea (PubChem CID 6539198) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea
PubChem CID6539198
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-21-14-6-5-13(11-15(14)22-2)19-16(23)18-7-3-4-9-20-10-8-17-12-20/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H2,18,19,23)
InChIKeyVXLOBFQYXFELEU-UHFFFAOYSA-N
XLogP2.67
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.67
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-(4-imidazol-1-ylbutyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea (CID 6539198) is 1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea is COc1ccc(NC(=S)NCCCCn2ccnc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea?
The InChIKey is VXLOBFQYXFELEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-21-14-6-5-13(11-15(14)22-2)19-16(23)18-7-3-4-9-20-10-8-17-12-20/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(4-imidazol-1-ylbutyl)thiourea has a molecular weight of 334.45 g/mol, XLogP of 2.67, 8 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-(4-imidazol-1-ylbutyl)thiourea is sourced from PubChem (CID 6539198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).