1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea

C16H22N4O2S — CID 971657

IUPAC1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
SMILESCCn1nc(C)c(NC(=S)Nc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C16H22N4O2S/c1-6-20-11(3)15(10(2)19-20)18-16(23)17-12-7-8-13(21-4)14(9-12)22-5/h7-9H,6H2,1-5H3,(H2,17,18,23)
InChIKeyZSXUKZNQJFLUJJ-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.35
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea

1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea (PubChem CID 971657) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
PubChem CID971657
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
SMILESCCn1nc(C)c(NC(=S)Nc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C16H22N4O2S/c1-6-20-11(3)15(10(2)19-20)18-16(23)17-12-7-8-13(21-4)14(9-12)22-5/h7-9H,6H2,1-5H3,(H2,17,18,23)
InChIKeyZSXUKZNQJFLUJJ-UHFFFAOYSA-N
XLogP3.35
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
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 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea (CID 971657) is 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea is CCn1nc(C)c(NC(=S)Nc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea?
The InChIKey is ZSXUKZNQJFLUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-6-20-11(3)15(10(2)19-20)18-16(23)17-12-7-8-13(21-4)14(9-12)22-5/h7-9H,6H2,1-5H3,(H2,17,18,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea has a molecular weight of 334.45 g/mol, XLogP of 3.35, 5 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-ethyl-3,5-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 971657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).