N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide

C9H9N5OS — CID 3002341

IUPACN-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide
SMILESOCNC(=S)c1cncc(-n2ccnc2)n1
InChIInChI=1S/C9H9N5OS/c15-6-12-9(16)7-3-11-4-8(13-7)14-2-1-10-5-14/h1-5,15H,6H2,(H,12,16)
InChIKeyISGTZUURPDWTON-UHFFFAOYSA-N
MW235.27 g/mol
LogP-0.12
Rot. Bonds3

About N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide

N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide (PubChem CID 3002341) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide
PubChem CID3002341
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC NameN-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide
SMILESOCNC(=S)c1cncc(-n2ccnc2)n1
InChIInChI=1S/C9H9N5OS/c15-6-12-9(16)7-3-11-4-8(13-7)14-2-1-10-5-14/h1-5,15H,6H2,(H,12,16)
InChIKeyISGTZUURPDWTON-UHFFFAOYSA-N
XLogP-0.12
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide?
The IUPAC name of N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide (CID 3002341) is N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide.
What is the SMILES notation for N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide?
The canonical SMILES for N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide is OCNC(=S)c1cncc(-n2ccnc2)n1.
What is the InChIKey of N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide?
The InChIKey is ISGTZUURPDWTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c15-6-12-9(16)7-3-11-4-8(13-7)14-2-1-10-5-14/h1-5,15H,6H2,(H,12,16).
What are the key properties of N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide?
N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide has a molecular weight of 235.27 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)-6-imidazol-1-ylpyrazine-2-carbothioamide is sourced from PubChem (CID 3002341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).