1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea

C13H12F3N5S — CID 54586261

IUPAC1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea
SMILESNc1ncc(C(F)(F)F)nc1CNC(=S)Nc1ccccc1
InChIInChI=1S/C13H12F3N5S/c14-13(15,16)10-7-18-11(17)9(21-10)6-19-12(22)20-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,17,18)(H2,19,20,22)
InChIKeyRSCNMEYSYWZTAQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.56
Rot. Bonds3

About 1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea

1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea (PubChem CID 54586261) has the molecular formula C13H12F3N5S and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea
PubChem CID54586261
Molecular FormulaC13H12F3N5S
Molecular Weight327.34 g/mol
Exact Mass327.08
IUPAC Name1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea
SMILESNc1ncc(C(F)(F)F)nc1CNC(=S)Nc1ccccc1
InChIInChI=1S/C13H12F3N5S/c14-13(15,16)10-7-18-11(17)9(21-10)6-19-12(22)20-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,17,18)(H2,19,20,22)
InChIKeyRSCNMEYSYWZTAQ-UHFFFAOYSA-N
XLogP2.56
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea?
The IUPAC name of 1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea (CID 54586261) is 1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea is Nc1ncc(C(F)(F)F)nc1CNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea?
The InChIKey is RSCNMEYSYWZTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5S/c14-13(15,16)10-7-18-11(17)9(21-10)6-19-12(22)20-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,17,18)(H2,19,20,22).
What are the key properties of 1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea?
1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea has a molecular weight of 327.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-amino-6-(trifluoromethyl)pyrazin-2-yl]methyl]-3-phenylthiourea is sourced from PubChem (CID 54586261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).