(3-phenylquinoxalin-2-yl) carbamimidothioate

C15H12N4S — CID 16753374

IUPAC(3-phenylquinoxalin-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C15H12N4S/c16-15(17)20-14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-14/h1-9H,(H3,16,17)
InChIKeyVRZXDLZORNCZLU-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.28
Rot. Bonds2

About (3-phenylquinoxalin-2-yl) carbamimidothioate

(3-phenylquinoxalin-2-yl) carbamimidothioate (PubChem CID 16753374) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is (3-phenylquinoxalin-2-yl) carbamimidothioate.

Molecular Properties

Compound Name(3-phenylquinoxalin-2-yl) carbamimidothioate
PubChem CID16753374
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name(3-phenylquinoxalin-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C15H12N4S/c16-15(17)20-14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-14/h1-9H,(H3,16,17)
InChIKeyVRZXDLZORNCZLU-UHFFFAOYSA-N
XLogP3.28
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-phenylquinoxalin-2-yl) carbamimidothioate?
The IUPAC name of (3-phenylquinoxalin-2-yl) carbamimidothioate (CID 16753374) is (3-phenylquinoxalin-2-yl) carbamimidothioate.
What is the SMILES notation for (3-phenylquinoxalin-2-yl) carbamimidothioate?
The canonical SMILES for (3-phenylquinoxalin-2-yl) carbamimidothioate is [H]/N=C(\N)Sc1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of (3-phenylquinoxalin-2-yl) carbamimidothioate?
The InChIKey is VRZXDLZORNCZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c16-15(17)20-14-13(10-6-2-1-3-7-10)18-11-8-4-5-9-12(11)19-14/h1-9H,(H3,16,17).
What are the key properties of (3-phenylquinoxalin-2-yl) carbamimidothioate?
(3-phenylquinoxalin-2-yl) carbamimidothioate has a molecular weight of 280.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylquinoxalin-2-yl) carbamimidothioate is sourced from PubChem (CID 16753374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).