1-(2-phenylethyl)-3-pyrazin-2-ylthiourea

C13H14N4S — CID 3001117

IUPAC1-(2-phenylethyl)-3-pyrazin-2-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1cnccn1
InChIInChI=1S/C13H14N4S/c18-13(17-12-10-14-8-9-15-12)16-7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H2,15,16,17,18)
InChIKeyCDHPKLQOWLHDSH-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.01
Rot. Bonds4

About 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea

1-(2-phenylethyl)-3-pyrazin-2-ylthiourea (PubChem CID 3001117) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-pyrazin-2-ylthiourea
PubChem CID3001117
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-(2-phenylethyl)-3-pyrazin-2-ylthiourea
SMILESS=C(NCCc1ccccc1)Nc1cnccn1
InChIInChI=1S/C13H14N4S/c18-13(17-12-10-14-8-9-15-12)16-7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H2,15,16,17,18)
InChIKeyCDHPKLQOWLHDSH-UHFFFAOYSA-N
XLogP2.01
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea?
The IUPAC name of 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea (CID 3001117) is 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea is S=C(NCCc1ccccc1)Nc1cnccn1.
What is the InChIKey of 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea?
The InChIKey is CDHPKLQOWLHDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c18-13(17-12-10-14-8-9-15-12)16-7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H2,15,16,17,18).
What are the key properties of 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea?
1-(2-phenylethyl)-3-pyrazin-2-ylthiourea has a molecular weight of 258.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-pyrazin-2-ylthiourea is sourced from PubChem (CID 3001117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).