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

C15H20N4O2S — CID 17283631

IUPAC1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2c(C)nn(C)c2C)c1
InChIInChI=1S/C15H20N4O2S/c1-9-14(10(2)19(3)18-9)17-15(22)16-12-8-11(20-4)6-7-13(12)21-5/h6-8H,1-5H3,(H2,16,17,22)
InChIKeyXNZCVSZSHMZZHX-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.86
Rot. Bonds4

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

1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (PubChem CID 17283631) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
PubChem CID17283631
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2c(C)nn(C)c2C)c1
InChIInChI=1S/C15H20N4O2S/c1-9-14(10(2)19(3)18-9)17-15(22)16-12-8-11(20-4)6-7-13(12)21-5/h6-8H,1-5H3,(H2,16,17,22)
InChIKeyXNZCVSZSHMZZHX-UHFFFAOYSA-N
XLogP2.86
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134061803
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
CID 970116
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
4-chloro-N-(2,5-dimethoxyphenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 4278668
1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068843
3-(2,4-dimethoxyphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 978128
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721
N-[2-methoxy-5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]phenyl]acetamide
CID 7536008
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 19679209
2,4-dimethoxy-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 22203631

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (CID 17283631) is 1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is COc1ccc(OC)c(NC(=S)Nc2c(C)nn(C)c2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The InChIKey is XNZCVSZSHMZZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-9-14(10(2)19(3)18-9)17-15(22)16-12-8-11(20-4)6-7-13(12)21-5/h6-8H,1-5H3,(H2,16,17,22).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea has a molecular weight of 320.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 17283631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).