1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea

C16H22N4O2S — CID 19334388

IUPAC1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCn2ccc(C)n2)c(OC)c1
InChIInChI=1S/C16H22N4O2S/c1-12-7-10-20(19-12)9-4-8-17-16(23)18-14-6-5-13(21-2)11-15(14)22-3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,17,18,23)
InChIKeyIJHIJKLYNXUPAV-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.59
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea

1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 19334388) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
PubChem CID19334388
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCn2ccc(C)n2)c(OC)c1
InChIInChI=1S/C16H22N4O2S/c1-12-7-10-20(19-12)9-4-8-17-16(23)18-14-6-5-13(21-2)11-15(14)22-3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,17,18,23)
InChIKeyIJHIJKLYNXUPAV-UHFFFAOYSA-N
XLogP2.59
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.59
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'}

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Related Compounds

1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19573041
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563
1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334374
1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324954
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19393221
1-(2,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325125
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 2171190

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea (CID 19334388) is 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea is COc1ccc(NC(=S)NCCCn2ccc(C)n2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is IJHIJKLYNXUPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12-7-10-20(19-12)9-4-8-17-16(23)18-14-6-5-13(21-2)11-15(14)22-3/h5-7,10-11H,4,8-9H2,1-3H3,(H2,17,18,23).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 334.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19334388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).