potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one

C13H11KN4O2S4 — CID 173196823

IUPACpotassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one
SMILESC[S-].O=c1[nH]c(=S)[nH]c2ccsc12.O=c1[nH]cnc2ccsc12.[K+]
InChIInChI=1S/C6H4N2OS2.C6H4N2OS.CH4S.K/c9-5-4-3(1-2-11-4)7-6(10)8-5;9-6-5-4(1-2-10-5)7-3-8-6;1-2;/h1-2H,(H2,7,8,9,10);1-3H,(H,7,8,9);2H,1H3;/q;;;+1/p-1
InChIKeyAPAXTPKJWGIAOF-UHFFFAOYSA-M
MW422.62 g/mol
LogP-0.20
Rot. Bonds

About potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one

potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 173196823) has the molecular formula C13H11KN4O2S4 and a molecular weight of 422.62 g/mol. Its IUPAC name is potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Namepotassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID173196823
Molecular FormulaC13H11KN4O2S4
Molecular Weight422.62 g/mol
Exact Mass421.94
IUPAC Namepotassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one
SMILESC[S-].O=c1[nH]c(=S)[nH]c2ccsc12.O=c1[nH]cnc2ccsc12.[K+]
InChIInChI=1S/C6H4N2OS2.C6H4N2OS.CH4S.K/c9-5-4-3(1-2-11-4)7-6(10)8-5;9-6-5-4(1-2-10-5)7-3-8-6;1-2;/h1-2H,(H2,7,8,9,10);1-3H,(H,7,8,9);2H,1H3;/q;;;+1/p-1
InChIKeyAPAXTPKJWGIAOF-UHFFFAOYSA-M
XLogP-0.20
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one (CID 173196823) is potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one is C[S-].O=c1[nH]c(=S)[nH]c2ccsc12.O=c1[nH]cnc2ccsc12.[K+].
What is the InChIKey of potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is APAXTPKJWGIAOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4N2OS2.C6H4N2OS.CH4S.K/c9-5-4-3(1-2-11-4)7-6(10)8-5;9-6-5-4(1-2-10-5)7-3-8-6;1-2;/h1-2H,(H2,7,8,9,10);1-3H,(H,7,8,9);2H,1H3;/q;;;+1/p-1.
What are the key properties of potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one?
potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 422.62 g/mol, XLogP of -0.20, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;methanethiolate;2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 173196823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).