N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide

C8H7N5S — CID 54235983

IUPACN-(1H-imidazol-2-yl)pyrazine-2-carbothioamide
SMILESS=C(Nc1ncc[nH]1)c1cnccn1
InChIInChI=1S/C8H7N5S/c14-7(6-5-9-1-2-10-6)13-8-11-3-4-12-8/h1-5H,(H2,11,12,13,14)
InChIKeyQMPGTCQHMTWLCD-UHFFFAOYSA-N
MW205.25 g/mol
LogP0.99
Rot. Bonds2

About N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide

N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide (PubChem CID 54235983) has the molecular formula C8H7N5S and a molecular weight of 205.25 g/mol. Its IUPAC name is N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-yl)pyrazine-2-carbothioamide
PubChem CID54235983
Molecular FormulaC8H7N5S
Molecular Weight205.25 g/mol
Exact Mass205.04
IUPAC NameN-(1H-imidazol-2-yl)pyrazine-2-carbothioamide
SMILESS=C(Nc1ncc[nH]1)c1cnccn1
InChIInChI=1S/C8H7N5S/c14-7(6-5-9-1-2-10-6)13-8-11-3-4-12-8/h1-5H,(H2,11,12,13,14)
InChIKeyQMPGTCQHMTWLCD-UHFFFAOYSA-N
XLogP0.99
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
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 N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide?
The IUPAC name of N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide (CID 54235983) is N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide.
What is the SMILES notation for N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide?
The canonical SMILES for N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide is S=C(Nc1ncc[nH]1)c1cnccn1.
What is the InChIKey of N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide?
The InChIKey is QMPGTCQHMTWLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5S/c14-7(6-5-9-1-2-10-6)13-8-11-3-4-12-8/h1-5H,(H2,11,12,13,14).
What are the key properties of N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide?
N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide has a molecular weight of 205.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-yl)pyrazine-2-carbothioamide is sourced from PubChem (CID 54235983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).