1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide

C19H25N3O2S — CID 44549233

IUPAC1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide
SMILESCOc1ccc(C2(C(=S)NCCCn3cncc3C)CC2)cc1OC
InChIInChI=1S/C19H25N3O2S/c1-14-12-20-13-22(14)10-4-9-21-18(25)19(7-8-19)15-5-6-16(23-2)17(11-15)24-3/h5-6,11-13H,4,7-10H2,1-3H3,(H,21,25)
InChIKeyOGHXVAKUSIYDSB-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.25
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide

1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide (PubChem CID 44549233) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide
PubChem CID44549233
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide
SMILESCOc1ccc(C2(C(=S)NCCCn3cncc3C)CC2)cc1OC
InChIInChI=1S/C19H25N3O2S/c1-14-12-20-13-22(14)10-4-9-21-18(25)19(7-8-19)15-5-6-16(23-2)17(11-15)24-3/h5-6,11-13H,4,7-10H2,1-3H3,(H,21,25)
InChIKeyOGHXVAKUSIYDSB-UHFFFAOYSA-N
XLogP3.25
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.25
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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Related Compounds

Thioamide deriv. 70
CID 6539207
Thioamide deriv. 74
CID 6539211
N-(3-(1H-imidazol-1-yl)propyl)-1-(3,4-dimethoxyphenyl)cyclopropanecarbothioamide
CID 6539215
Preclathridine A
CID 5324779
Thioamide deriv. 77
CID 6539214
1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 44549630
1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 155523704
2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]propanamide
CID 155531729
1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclohexane-1-carboxamide
CID 155532055
2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-phenylpropanamide
CID 155534568
1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide
CID 155541815
2-(3,4-dimethoxyphenyl)-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide
CID 155547313

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide (CID 44549233) is 1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide is COc1ccc(C2(C(=S)NCCCn3cncc3C)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide?
The InChIKey is OGHXVAKUSIYDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-14-12-20-13-22(14)10-4-9-21-18(25)19(7-8-19)15-5-6-16(23-2)17(11-15)24-3/h5-6,11-13H,4,7-10H2,1-3H3,(H,21,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide?
1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide has a molecular weight of 359.50 g/mol, XLogP of 3.25, 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)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carbothioamide is sourced from PubChem (CID 44549233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).