1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea

C16H23N5OS — CID 71991991

IUPAC1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea
SMILESCSC(C)(C)CNC(=O)Nc1ccn(CCc2ccncc2)n1
InChIInChI=1S/C16H23N5OS/c1-16(2,23-3)12-18-15(22)19-14-7-11-21(20-14)10-6-13-4-8-17-9-5-13/h4-5,7-9,11H,6,10,12H2,1-3H3,(H2,18,19,20,22)
InChIKeyLVEDRLWSNJLCJD-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.78
Rot. Bonds7

About 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea

1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea (PubChem CID 71991991) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea
PubChem CID71991991
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea
SMILESCSC(C)(C)CNC(=O)Nc1ccn(CCc2ccncc2)n1
InChIInChI=1S/C16H23N5OS/c1-16(2,23-3)12-18-15(22)19-14-7-11-21(20-14)10-6-13-4-8-17-9-5-13/h4-5,7-9,11H,6,10,12H2,1-3H3,(H2,18,19,20,22)
InChIKeyLVEDRLWSNJLCJD-UHFFFAOYSA-N
XLogP2.78
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea (CID 71991991) is 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea is CSC(C)(C)CNC(=O)Nc1ccn(CCc2ccncc2)n1.
What is the InChIKey of 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea?
The InChIKey is LVEDRLWSNJLCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-16(2,23-3)12-18-15(22)19-14-7-11-21(20-14)10-6-13-4-8-17-9-5-13/h4-5,7-9,11H,6,10,12H2,1-3H3,(H2,18,19,20,22).
What are the key properties of 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea?
1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea has a molecular weight of 333.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfanylpropyl)-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 71991991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).