3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea

C17H24N4O2S — CID 970512

IUPAC3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea
SMILESCCn1cc(CN(C)C(=S)Nc2ccc(OC)c(OC)c2)c(C)n1
InChIInChI=1S/C17H24N4O2S/c1-6-21-11-13(12(2)19-21)10-20(3)17(24)18-14-7-8-15(22-4)16(9-14)23-5/h7-9,11H,6,10H2,1-5H3,(H,18,24)
InChIKeyBETBMZHMUHOZEP-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.06
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea

3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea (PubChem CID 970512) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea
PubChem CID970512
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea
SMILESCCn1cc(CN(C)C(=S)Nc2ccc(OC)c(OC)c2)c(C)n1
InChIInChI=1S/C17H24N4O2S/c1-6-21-11-13(12(2)19-21)10-20(3)17(24)18-14-7-8-15(22-4)16(9-14)23-5/h7-9,11H,6,10H2,1-5H3,(H,18,24)
InChIKeyBETBMZHMUHOZEP-UHFFFAOYSA-N
XLogP3.06
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea (CID 970512) is 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea is CCn1cc(CN(C)C(=S)Nc2ccc(OC)c(OC)c2)c(C)n1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea?
The InChIKey is BETBMZHMUHOZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-6-21-11-13(12(2)19-21)10-20(3)17(24)18-14-7-8-15(22-4)16(9-14)23-5/h7-9,11H,6,10H2,1-5H3,(H,18,24).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea?
3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea has a molecular weight of 348.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 970512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).