1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea

C15H20N4O2S — CID 6539192

IUPAC1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1cc(NC(=S)NCCCn2ccnc2)cc(OC)c1
InChIInChI=1S/C15H20N4O2S/c1-20-13-8-12(9-14(10-13)21-2)18-15(22)17-4-3-6-19-7-5-16-11-19/h5,7-11H,3-4,6H2,1-2H3,(H2,17,18,22)
InChIKeyDSGYCCLPERQUIB-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.28
Rot. Bonds7

About 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea

1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 6539192) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID6539192
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1cc(NC(=S)NCCCn2ccnc2)cc(OC)c1
InChIInChI=1S/C15H20N4O2S/c1-20-13-8-12(9-14(10-13)21-2)18-15(22)17-4-3-6-19-7-5-16-11-19/h5,7-11H,3-4,6H2,1-2H3,(H2,17,18,22)
InChIKeyDSGYCCLPERQUIB-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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Related Compounds

N-(4-ethoxyphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 2969796
1-(3-Imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea
CID 2917732
1-(2,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 6539193
1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 6539194
1-(3-(1H-Imidazol-1-yl)propyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 6539195
1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea
CID 6539196
1-(3,4-dimethoxyphenyl)-3-[4-(1H-imidazol-1-yl)butyl]thiourea
CID 6539198
1-((R)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539199
1-((S)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539200
Thioamide deriv. 85
CID 6539216
N-(3-imidazol-1-ylpropyl)-N'-(3-methoxyphenyl)oxamide
CID 2914863
1-[3-(1H-imidazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 2910461

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea (CID 6539192) is 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea is COc1cc(NC(=S)NCCCn2ccnc2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is DSGYCCLPERQUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-20-13-8-12(9-14(10-13)21-2)18-15(22)17-4-3-6-19-7-5-16-11-19/h5,7-11H,3-4,6H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
1-(3,5-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-(3,5-dimethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 6539192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).