potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate

C10H7KN4OS — CID 10707185

IUPACpotassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate
SMILESNn1c([S-])nc2c([nH]c3ccccc32)c1=O.[K+]
InChIInChI=1S/C10H8N4OS.K/c11-14-9(15)8-7(13-10(14)16)5-3-1-2-4-6(5)12-8;/h1-4,12H,11H2,(H,13,16);/q;+1/p-1
InChIKeyYKKOTVGBJCARGC-UHFFFAOYSA-M
MW270.36 g/mol
LogP-2.50
Rot. Bonds

About potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate

potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate (PubChem CID 10707185) has the molecular formula C10H7KN4OS and a molecular weight of 270.36 g/mol. Its IUPAC name is potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate.

Molecular Properties

Compound Namepotassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate
PubChem CID10707185
Molecular FormulaC10H7KN4OS
Molecular Weight270.36 g/mol
Exact Mass270.00
IUPAC Namepotassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate
SMILESNn1c([S-])nc2c([nH]c3ccccc32)c1=O.[K+]
InChIInChI=1S/C10H8N4OS.K/c11-14-9(15)8-7(13-10(14)16)5-3-1-2-4-6(5)12-8;/h1-4,12H,11H2,(H,13,16);/q;+1/p-1
InChIKeyYKKOTVGBJCARGC-UHFFFAOYSA-M
XLogP-2.50
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 5-2.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
CID 3088108
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501486
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
3-[(Z)-benzylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 5408888
3-ethyl-2-phenacylsulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501565
ethyl 2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-2-methylpropanoate
CID 7501544
(2S)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]butanoic acid
CID 7501562
ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501551
ethyl 4-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501568
dimethyl-[3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propyl]azanium
CID 6955520
3-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5214982
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369

Frequently Asked Questions

What is the IUPAC name of potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate?
The IUPAC name of potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate (CID 10707185) is potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate.
What is the SMILES notation for potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate?
The canonical SMILES for potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate is Nn1c([S-])nc2c([nH]c3ccccc32)c1=O.[K+].
What is the InChIKey of potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate?
The InChIKey is YKKOTVGBJCARGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N4OS.K/c11-14-9(15)8-7(13-10(14)16)5-3-1-2-4-6(5)12-8;/h1-4,12H,11H2,(H,13,16);/q;+1/p-1.
What are the key properties of potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate?
potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate has a molecular weight of 270.36 g/mol, XLogP of -2.50, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-amino-4-oxo-5H-pyrimido[5,4-b]indole-2-thiolate is sourced from PubChem (CID 10707185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).