1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea

C9H14N4OS — CID 20557808

IUPAC1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea
SMILESCNC(=O)NCCSCc1cnccn1
InChIInChI=1S/C9H14N4OS/c1-10-9(14)13-4-5-15-7-8-6-11-2-3-12-8/h2-3,6H,4-5,7H2,1H3,(H2,10,13,14)
InChIKeyJRJCNBDRLOOGOI-UHFFFAOYSA-N
MW226.31 g/mol
LogP0.64
Rot. Bonds5

About 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea

1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea (PubChem CID 20557808) has the molecular formula C9H14N4OS and a molecular weight of 226.31 g/mol. Its IUPAC name is 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea
PubChem CID20557808
Molecular FormulaC9H14N4OS
Molecular Weight226.31 g/mol
Exact Mass226.09
IUPAC Name1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea
SMILESCNC(=O)NCCSCc1cnccn1
InChIInChI=1S/C9H14N4OS/c1-10-9(14)13-4-5-15-7-8-6-11-2-3-12-8/h2-3,6H,4-5,7H2,1H3,(H2,10,13,14)
InChIKeyJRJCNBDRLOOGOI-UHFFFAOYSA-N
XLogP0.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea?
The IUPAC name of 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea (CID 20557808) is 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea is CNC(=O)NCCSCc1cnccn1.
What is the InChIKey of 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea?
The InChIKey is JRJCNBDRLOOGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-10-9(14)13-4-5-15-7-8-6-11-2-3-12-8/h2-3,6H,4-5,7H2,1H3,(H2,10,13,14).
What are the key properties of 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea?
1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea has a molecular weight of 226.31 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]urea is sourced from PubChem (CID 20557808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).