1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide

C18H23N3O2S — CID 6539215

IUPAC1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide
SMILESCOc1ccc(C2(C(=S)NCCCn3ccnc3)CC2)cc1OC
InChIInChI=1S/C18H23N3O2S/c1-22-15-5-4-14(12-16(15)23-2)18(6-7-18)17(24)20-8-3-10-21-11-9-19-13-21/h4-5,9,11-13H,3,6-8,10H2,1-2H3,(H,20,24)
InChIKeyHNOOCSFLRCFDKF-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.94
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide

1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide (PubChem CID 6539215) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide
PubChem CID6539215
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide
SMILESCOc1ccc(C2(C(=S)NCCCn3ccnc3)CC2)cc1OC
InChIInChI=1S/C18H23N3O2S/c1-22-15-5-4-14(12-16(15)23-2)18(6-7-18)17(24)20-8-3-10-21-11-9-19-13-21/h4-5,9,11-13H,3,6-8,10H2,1-2H3,(H,20,24)
InChIKeyHNOOCSFLRCFDKF-UHFFFAOYSA-N
XLogP2.94
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.94
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)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide (CID 6539215) is 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide is COc1ccc(C2(C(=S)NCCCn3ccnc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide?
The InChIKey is HNOOCSFLRCFDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-22-15-5-4-14(12-16(15)23-2)18(6-7-18)17(24)20-8-3-10-21-11-9-19-13-21/h4-5,9,11-13H,3,6-8,10H2,1-2H3,(H,20,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide?
1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide has a molecular weight of 345.47 g/mol, XLogP of 2.94, 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-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 6539215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).