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

C10H16N4S2 — CID 20557623

IUPAC1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea
SMILESCNC(=S)NCCSCCc1cnccn1
InChIInChI=1S/C10H16N4S2/c1-11-10(15)14-5-7-16-6-2-9-8-12-3-4-13-9/h3-4,8H,2,5-7H2,1H3,(H2,11,14,15)
InChIKeyLSQSCQSKRHQQMN-UHFFFAOYSA-N
MW256.40 g/mol
LogP0.85
Rot. Bonds6

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

1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea (PubChem CID 20557623) has the molecular formula C10H16N4S2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea
PubChem CID20557623
Molecular FormulaC10H16N4S2
Molecular Weight256.40 g/mol
Exact Mass256.08
IUPAC Name1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea
SMILESCNC(=S)NCCSCCc1cnccn1
InChIInChI=1S/C10H16N4S2/c1-11-10(15)14-5-7-16-6-2-9-8-12-3-4-13-9/h3-4,8H,2,5-7H2,1H3,(H2,11,14,15)
InChIKeyLSQSCQSKRHQQMN-UHFFFAOYSA-N
XLogP0.85
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 50.85
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-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea (CID 20557623) is 1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea is CNC(=S)NCCSCCc1cnccn1.
What is the InChIKey of 1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea?
The InChIKey is LSQSCQSKRHQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S2/c1-11-10(15)14-5-7-16-6-2-9-8-12-3-4-13-9/h3-4,8H,2,5-7H2,1H3,(H2,11,14,15).
What are the key properties of 1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea?
1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea has a molecular weight of 256.40 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 20557623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).