potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

C10H9KN2S3 — CID 46934377

IUPACpotassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESS=c1[nH]c([S-])nc2sc3c(c12)CCCC3.[K+]
InChIInChI=1S/C10H10N2S3.K/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8;/h1-4H2,(H2,11,12,13,14);/q;+1/p-1
InChIKeyFEQDYEYZXISMIV-UHFFFAOYSA-M
MW292.50 g/mol
LogP0.14
Rot. Bonds

About potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (PubChem CID 46934377) has the molecular formula C10H9KN2S3 and a molecular weight of 292.50 g/mol. Its IUPAC name is potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.

Molecular Properties

Compound Namepotassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
PubChem CID46934377
Molecular FormulaC10H9KN2S3
Molecular Weight292.50 g/mol
Exact Mass291.96
IUPAC Namepotassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESS=c1[nH]c([S-])nc2sc3c(c12)CCCC3.[K+]
InChIInChI=1S/C10H10N2S3.K/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8;/h1-4H2,(H2,11,12,13,14);/q;+1/p-1
InChIKeyFEQDYEYZXISMIV-UHFFFAOYSA-M
XLogP0.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.50
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate with MolForge

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Related Compounds

10-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-12-thione
CID 4738089
2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-4-thione
CID 18524217
4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]thiazine-2-thione
CID 1180504
4-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-one
CID 4021748
1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-11-amine
CID 751739
4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione
CID 3005175
2-tert-butyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 63486426
5-(3-chloropropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 47141921
19-thia-2-azatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18)-tetraen-11-amine
CID 2330392
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660
2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18524194
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210

Frequently Asked Questions

What is the IUPAC name of potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The IUPAC name of potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (CID 46934377) is potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.
What is the SMILES notation for potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The canonical SMILES for potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is S=c1[nH]c([S-])nc2sc3c(c12)CCCC3.[K+].
What is the InChIKey of potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The InChIKey is FEQDYEYZXISMIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2S3.K/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8;/h1-4H2,(H2,11,12,13,14);/q;+1/p-1.
What are the key properties of potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate has a molecular weight of 292.50 g/mol, XLogP of 0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is sourced from PubChem (CID 46934377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).