3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea

C16H22N4OS — CID 119065447

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
SMILESCSc1cccc(CN(C)C(=O)NCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C16H22N4OS/c1-11-15(12(2)19-18-11)9-17-16(21)20(3)10-13-6-5-7-14(8-13)22-4/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyJMELLBPUNNVXRB-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.09
Rot. Bonds5

About 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea

3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea (PubChem CID 119065447) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
PubChem CID119065447
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
SMILESCSc1cccc(CN(C)C(=O)NCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C16H22N4OS/c1-11-15(12(2)19-18-11)9-17-16(21)20(3)10-13-6-5-7-14(8-13)22-4/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyJMELLBPUNNVXRB-UHFFFAOYSA-N
XLogP3.09
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea with MolForge

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylurea
CID 71967374
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-1-propylurea
CID 119072067
3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125436067
3-[3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 122557239
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl-methylamino]-N-methylacetamide
CID 119059483
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-phenylacetamide
CID 110442349
3-[(dimethylamino)methyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]benzamide
CID 74246309
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea
CID 119064472
(3-methylsulfanylphenyl)methylcarbamic acid
CID 69246192
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea
CID 72919468
1-[(3-fluorophenyl)methyl]-1-methyl-3-[(2-methylphenyl)methyl]urea
CID 86916303
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)propanamide
CID 110731059

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea (CID 119065447) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea is CSc1cccc(CN(C)C(=O)NCc2c(C)n[nH]c2C)c1.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
The InChIKey is JMELLBPUNNVXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-15(12(2)19-18-11)9-17-16(21)20(3)10-13-6-5-7-14(8-13)22-4/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea has a molecular weight of 318.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 119065447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).