3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea

C16H22N4OS — CID 72885623

IUPAC3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCN(C)C(=O)Nc2cn(C)nc2C)cc1
InChIInChI=1S/C16H22N4OS/c1-12-5-7-14(8-6-12)22-10-9-19(3)16(21)17-15-11-20(4)18-13(15)2/h5-8,11H,9-10H2,1-4H3,(H,17,21)
InChIKeyFMEVBIZKLOAFLV-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.29
Rot. Bonds5

About 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea

3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea (PubChem CID 72885623) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea
PubChem CID72885623
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCN(C)C(=O)Nc2cn(C)nc2C)cc1
InChIInChI=1S/C16H22N4OS/c1-12-5-7-14(8-6-12)22-10-9-19(3)16(21)17-15-11-20(4)18-13(15)2/h5-8,11H,9-10H2,1-4H3,(H,17,21)
InChIKeyFMEVBIZKLOAFLV-UHFFFAOYSA-N
XLogP3.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea (CID 72885623) is 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea is Cc1ccc(SCCN(C)C(=O)Nc2cn(C)nc2C)cc1.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea?
The InChIKey is FMEVBIZKLOAFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-12-5-7-14(8-6-12)22-10-9-19(3)16(21)17-15-11-20(4)18-13(15)2/h5-8,11H,9-10H2,1-4H3,(H,17,21).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea?
3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea has a molecular weight of 318.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-[2-(4-methylphenyl)sulfanylethyl]urea is sourced from PubChem (CID 72885623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).