3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide

C12H13N5S — CID 113269667

IUPAC3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide
SMILESCc1cnc(CNc2cnccc2C(N)=S)cn1
InChIInChI=1S/C12H13N5S/c1-8-4-16-9(5-15-8)6-17-11-7-14-3-2-10(11)12(13)18/h2-5,7,17H,6H2,1H3,(H2,13,18)
InChIKeyFGRHNFPRQIFNSC-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.43
Rot. Bonds4

About 3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide

3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide (PubChem CID 113269667) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide
PubChem CID113269667
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide
SMILESCc1cnc(CNc2cnccc2C(N)=S)cn1
InChIInChI=1S/C12H13N5S/c1-8-4-16-9(5-15-8)6-17-11-7-14-3-2-10(11)12(13)18/h2-5,7,17H,6H2,1H3,(H2,13,18)
InChIKeyFGRHNFPRQIFNSC-UHFFFAOYSA-N
XLogP1.43
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.43
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-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide (CID 113269667) is 3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide is Cc1cnc(CNc2cnccc2C(N)=S)cn1.
What is the InChIKey of 3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide?
The InChIKey is FGRHNFPRQIFNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8-4-16-9(5-15-8)6-17-11-7-14-3-2-10(11)12(13)18/h2-5,7,17H,6H2,1H3,(H2,13,18).
What are the key properties of 3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide?
3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide has a molecular weight of 259.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 113269667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).