1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea

C14H26N4OS — CID 97058997

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
SMILESCCc1nn(C)c(CC)c1CNC(=O)N[C@H](C)CSC
InChIInChI=1S/C14H26N4OS/c1-6-12-11(13(7-2)18(4)17-12)8-15-14(19)16-10(3)9-20-5/h10H,6-9H2,1-5H3,(H2,15,16,19)/t10-/m1/s1
InChIKeyFIQDSTXMZPTYMI-SNVBAGLBSA-N
MW298.46 g/mol
LogP2.10
Rot. Bonds7

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea (PubChem CID 97058997) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
PubChem CID97058997
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
SMILESCCc1nn(C)c(CC)c1CNC(=O)N[C@H](C)CSC
InChIInChI=1S/C14H26N4OS/c1-6-12-11(13(7-2)18(4)17-12)8-15-14(19)16-10(3)9-20-5/h10H,6-9H2,1-5H3,(H2,15,16,19)/t10-/m1/s1
InChIKeyFIQDSTXMZPTYMI-SNVBAGLBSA-N
XLogP2.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea (CID 97058997) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea is CCc1nn(C)c(CC)c1CNC(=O)N[C@H](C)CSC.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
The InChIKey is FIQDSTXMZPTYMI-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-6-12-11(13(7-2)18(4)17-12)8-15-14(19)16-10(3)9-20-5/h10H,6-9H2,1-5H3,(H2,15,16,19)/t10-/m1/s1.
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea has a molecular weight of 298.46 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea is sourced from PubChem (CID 97058997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).