potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate

C11H6KN3OS — CID 136859361

IUPACpotassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate
SMILESN#Cc1c(-c2ccccc2)nc(=S)[nH]c1[O-].[K+]
InChIInChI=1S/C11H7N3OS.K/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15;/h1-5H,(H2,13,14,15,16);/q;+1/p-1
InChIKeyTZHVHEAKNPHXBG-UHFFFAOYSA-M
MW267.35 g/mol
LogP-1.24
Rot. Bonds1

About potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate

potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate (PubChem CID 136859361) has the molecular formula C11H6KN3OS and a molecular weight of 267.35 g/mol. Its IUPAC name is potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate.

Molecular Properties

Compound Namepotassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate
PubChem CID136859361
Molecular FormulaC11H6KN3OS
Molecular Weight267.35 g/mol
Exact Mass266.99
IUPAC Namepotassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate
SMILESN#Cc1c(-c2ccccc2)nc(=S)[nH]c1[O-].[K+]
InChIInChI=1S/C11H7N3OS.K/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15;/h1-5H,(H2,13,14,15,16);/q;+1/p-1
InChIKeyTZHVHEAKNPHXBG-UHFFFAOYSA-M
XLogP-1.24
TPSA75.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
CID 135872784
6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172163
4-bromo-5-isocyano-2,6-diphenylpyridine-3-carbonitrile
CID 154586869
6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 5297911
6-amino-2,4-diphenylpyridine-3-carbonitrile
CID 12686862
3,5,6-triphenylpyrazine-2-carbonitrile
CID 134914114
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
2,8-dimethyl-4-oxo-6-phenyl-3H-pyrido[3,4-d]pyrimidine-5-carbonitrile
CID 155463734
1,5-diamino-3-phenylpyrazole-4-carbonitrile
CID 174641016
5-amino-2-methyl-6-phenylpyridine-3,4-dicarbonitrile
CID 71323044
6-ethyl-4-phenyl-1H-quinazoline-2-thione
CID 134914811
3-methyl-4,6-diphenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 132530624

Frequently Asked Questions

What is the IUPAC name of potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate?
The IUPAC name of potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate (CID 136859361) is potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate.
What is the SMILES notation for potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate?
The canonical SMILES for potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate is N#Cc1c(-c2ccccc2)nc(=S)[nH]c1[O-].[K+].
What is the InChIKey of potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate?
The InChIKey is TZHVHEAKNPHXBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7N3OS.K/c12-6-8-9(7-4-2-1-3-5-7)13-11(16)14-10(8)15;/h1-5H,(H2,13,14,15,16);/q;+1/p-1.
What are the key properties of potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate?
potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate has a molecular weight of 267.35 g/mol, XLogP of -1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-cyano-4-phenyl-2-sulfanylidene-1H-pyrimidin-6-olate is sourced from PubChem (CID 136859361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).