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

C9H14N4S2 — CID 20557940

IUPAC1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea
SMILESCNC(=S)NCCSCc1cnccn1
InChIInChI=1S/C9H14N4S2/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)
InChIKeyLEUYCAALNBFZJJ-UHFFFAOYSA-N
MW242.37 g/mol
LogP0.80
Rot. Bonds5

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

1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 20557940) has the molecular formula C9H14N4S2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea
PubChem CID20557940
Molecular FormulaC9H14N4S2
Molecular Weight242.37 g/mol
Exact Mass242.07
IUPAC Name1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea
SMILESCNC(=S)NCCSCc1cnccn1
InChIInChI=1S/C9H14N4S2/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)
InChIKeyLEUYCAALNBFZJJ-UHFFFAOYSA-N
XLogP0.80
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea (CID 20557940) is 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea is CNC(=S)NCCSCc1cnccn1.
What is the InChIKey of 1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea?
The InChIKey is LEUYCAALNBFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S2/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]thiourea?
1-methyl-3-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 242.37 g/mol, XLogP of 0.80, 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]thiourea is sourced from PubChem (CID 20557940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).