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

C16H22N4O2S — CID 6539190

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1ccc(CNC(=S)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-21-14-5-4-13(10-15(14)22-2)11-19-16(23)18-6-3-8-20-9-7-17-12-20/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H2,18,19,23)
InChIKeyXYENOKGNKNXUGG-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.95
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 6539190) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID6539190
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1ccc(CNC(=S)NCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-21-14-5-4-13(10-15(14)22-2)11-19-16(23)18-6-3-8-20-9-7-17-12-20/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H2,18,19,23)
InChIKeyXYENOKGNKNXUGG-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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'}

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

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

Launch Full Analysis

Related Compounds

Kd7040
CID 11646432
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. 70
CID 6539207
Thioamide deriv. 74
CID 6539211
N-(3-(1H-imidazol-1-yl)propyl)-1-(3,4-dimethoxyphenyl)cyclopropanecarbothioamide
CID 6539215
1-(3,4-dimethoxyphenyl)-3-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}thiourea
CID 6539201
Thioamide deriv. 77
CID 6539214
1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole
CID 4564402
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-n,n-dimethyl-acetamide
CID 11532340

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea (CID 6539190) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea is COc1ccc(CNC(=S)NCCCn2ccnc2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is XYENOKGNKNXUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-21-14-5-4-13(10-15(14)22-2)11-19-16(23)18-6-3-8-20-9-7-17-12-20/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea?
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 334.45 g/mol, XLogP of 1.95, 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)methyl]-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 6539190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).