3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide

C11H11N5S — CID 79043986

IUPAC3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide
SMILESCc1ncccc1Nc1nccnc1C(N)=S
InChIInChI=1S/C11H11N5S/c1-7-8(3-2-4-13-7)16-11-9(10(12)17)14-5-6-15-11/h2-6H,1H3,(H2,12,17)(H,15,16)
InChIKeyYELDGANJOGGRJR-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.56
Rot. Bonds3

About 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide

3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide (PubChem CID 79043986) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide
PubChem CID79043986
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide
SMILESCc1ncccc1Nc1nccnc1C(N)=S
InChIInChI=1S/C11H11N5S/c1-7-8(3-2-4-13-7)16-11-9(10(12)17)14-5-6-15-11/h2-6H,1H3,(H2,12,17)(H,15,16)
InChIKeyYELDGANJOGGRJR-UHFFFAOYSA-N
XLogP1.56
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide (CID 79043986) is 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide is Cc1ncccc1Nc1nccnc1C(N)=S.
What is the InChIKey of 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide?
The InChIKey is YELDGANJOGGRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c1-7-8(3-2-4-13-7)16-11-9(10(12)17)14-5-6-15-11/h2-6H,1H3,(H2,12,17)(H,15,16).
What are the key properties of 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide?
3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide has a molecular weight of 245.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-pyridinyl)amino]pyrazine-2-carbothioamide is sourced from PubChem (CID 79043986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).