1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea

C17H22N4O2S — CID 6539201

IUPAC1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCC2(Cn3ccnc3)CC2)cc1OC
InChIInChI=1S/C17H22N4O2S/c1-22-14-4-3-13(9-15(14)23-2)20-16(24)19-10-17(5-6-17)11-21-8-7-18-12-21/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H2,19,20,24)
InChIKeyVICREIQSHISPLS-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.67
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea

1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea (PubChem CID 6539201) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea
PubChem CID6539201
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCC2(Cn3ccnc3)CC2)cc1OC
InChIInChI=1S/C17H22N4O2S/c1-22-14-4-3-13(9-15(14)23-2)20-16(24)19-10-17(5-6-17)11-21-8-7-18-12-21/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H2,19,20,24)
InChIKeyVICREIQSHISPLS-UHFFFAOYSA-N
XLogP2.67
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea (CID 6539201) is 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea is COc1ccc(NC(=S)NCC2(Cn3ccnc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea?
The InChIKey is VICREIQSHISPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-22-14-4-3-13(9-15(14)23-2)20-16(24)19-10-17(5-6-17)11-21-8-7-18-12-21/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea has a molecular weight of 346.46 g/mol, XLogP of 2.67, 7 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-[[1-(imidazol-1-ylmethyl)cyclopropyl]methyl]thiourea is sourced from PubChem (CID 6539201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).