2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea

C8H12N4S2 — CID 20557809

IUPAC2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea
SMILESNC(=S)NCCSCc1cnccn1
InChIInChI=1S/C8H12N4S2/c9-8(13)12-3-4-14-6-7-5-10-1-2-11-7/h1-2,5H,3-4,6H2,(H3,9,12,13)
InChIKeyRGCSEHHRHJBVJT-UHFFFAOYSA-N
MW228.35 g/mol
LogP0.54
Rot. Bonds5

About 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea

2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea (PubChem CID 20557809) has the molecular formula C8H12N4S2 and a molecular weight of 228.35 g/mol. Its IUPAC name is 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea.

Molecular Properties

Compound Name2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea
PubChem CID20557809
Molecular FormulaC8H12N4S2
Molecular Weight228.35 g/mol
Exact Mass228.05
IUPAC Name2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea
SMILESNC(=S)NCCSCc1cnccn1
InChIInChI=1S/C8H12N4S2/c9-8(13)12-3-4-14-6-7-5-10-1-2-11-7/h1-2,5H,3-4,6H2,(H3,9,12,13)
InChIKeyRGCSEHHRHJBVJT-UHFFFAOYSA-N
XLogP0.54
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 50.54
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 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea?
The IUPAC name of 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea (CID 20557809) is 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea.
What is the SMILES notation for 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea?
The canonical SMILES for 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea is NC(=S)NCCSCc1cnccn1.
What is the InChIKey of 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea?
The InChIKey is RGCSEHHRHJBVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S2/c9-8(13)12-3-4-14-6-7-5-10-1-2-11-7/h1-2,5H,3-4,6H2,(H3,9,12,13).
What are the key properties of 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea?
2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea has a molecular weight of 228.35 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrazin-2-ylmethylsulfanyl)ethylthiourea is sourced from PubChem (CID 20557809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).