1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea

C14H22N6OS — CID 118772160

IUPAC1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea
SMILESCCc1nn(C)c(NC(=O)NCc2cnc(SC)n2C)c1C
InChIInChI=1S/C14H22N6OS/c1-6-11-9(2)12(20(4)18-11)17-13(21)15-7-10-8-16-14(22-5)19(10)3/h8H,6-7H2,1-5H3,(H2,15,17,21)
InChIKeyCMQSKIFJKVKQRT-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.07
Rot. Bonds5

About 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea

1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea (PubChem CID 118772160) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea
PubChem CID118772160
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea
SMILESCCc1nn(C)c(NC(=O)NCc2cnc(SC)n2C)c1C
InChIInChI=1S/C14H22N6OS/c1-6-11-9(2)12(20(4)18-11)17-13(21)15-7-10-8-16-14(22-5)19(10)3/h8H,6-7H2,1-5H3,(H2,15,17,21)
InChIKeyCMQSKIFJKVKQRT-UHFFFAOYSA-N
XLogP2.07
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea?
The IUPAC name of 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea (CID 118772160) is 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea?
The canonical SMILES for 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea is CCc1nn(C)c(NC(=O)NCc2cnc(SC)n2C)c1C.
What is the InChIKey of 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea?
The InChIKey is CMQSKIFJKVKQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-6-11-9(2)12(20(4)18-11)17-13(21)15-7-10-8-16-14(22-5)19(10)3/h8H,6-7H2,1-5H3,(H2,15,17,21).
What are the key properties of 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea?
1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea has a molecular weight of 322.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]urea is sourced from PubChem (CID 118772160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).