3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

C17H24N4O2S — CID 978128

IUPAC3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)N(C)Cc2c(C)nn(C)c2C)c(OC)c1
InChIInChI=1S/C17H24N4O2S/c1-11-14(12(2)21(4)19-11)10-20(3)17(24)18-15-8-7-13(22-5)9-16(15)23-6/h7-9H,10H2,1-6H3,(H,18,24)
InChIKeySMEOZULBXXHCGU-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.88
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 978128) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID978128
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)N(C)Cc2c(C)nn(C)c2C)c(OC)c1
InChIInChI=1S/C17H24N4O2S/c1-11-14(12(2)21(4)19-11)10-20(3)17(24)18-15-8-7-13(22-5)9-16(15)23-6/h7-9H,10H2,1-6H3,(H,18,24)
InChIKeySMEOZULBXXHCGU-UHFFFAOYSA-N
XLogP2.88
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17283343
N-(2,4-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17483732
3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17297540
1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 17283631
1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068843
1-(2,4-dimethoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60962263
4-(2-hydroxy-5-methoxyphenyl)-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 122567311
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30749972
3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53029162
N-(2,4-dimethoxyphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 17415208
N-(2,5-dimethoxyphenyl)-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134061803

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 978128) is 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is COc1ccc(NC(=S)N(C)Cc2c(C)nn(C)c2C)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is SMEOZULBXXHCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-11-14(12(2)21(4)19-11)10-20(3)17(24)18-15-8-7-13(22-5)9-16(15)23-6/h7-9H,10H2,1-6H3,(H,18,24).
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 348.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 978128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).