disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C13H10N2Na2O2S2 — CID 88644242

IUPACdisodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESO=C([O-])C1Cc2c([nH]c3ccccc23)CN1C(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C13H12N2O2S2.2Na/c16-12(17)11-5-8-7-3-1-2-4-9(7)14-10(8)6-15(11)13(18)19;;/h1-4,11,14H,5-6H2,(H,16,17)(H,18,19);;/q;2*+1/p-2
InChIKeyXZFZTCFJUQHOOD-UHFFFAOYSA-L
MW336.35 g/mol
LogP-5.52
Rot. Bonds1

About disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 88644242) has the molecular formula C13H10N2Na2O2S2 and a molecular weight of 336.35 g/mol. Its IUPAC name is disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namedisodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID88644242
Molecular FormulaC13H10N2Na2O2S2
Molecular Weight336.35 g/mol
Exact Mass336.00
IUPAC Namedisodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESO=C([O-])C1Cc2c([nH]c3ccccc23)CN1C(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C13H12N2O2S2.2Na/c16-12(17)11-5-8-7-3-1-2-4-9(7)14-10(8)6-15(11)13(18)19;;/h1-4,11,14H,5-6H2,(H,16,17)(H,18,19);;/q;2*+1/p-2
InChIKeyXZFZTCFJUQHOOD-UHFFFAOYSA-L
XLogP-5.52
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-5.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7020928
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7009906
4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
CID 175928782
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
(3S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46206426
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
(3S)-2-[(2S)-2,5-diamino-5-oxopentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46201882
(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 6968378
(2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 86306921
(3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid
CID 88678040
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylate
CID 6995637

Frequently Asked Questions

What is the IUPAC name of disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 88644242) is disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is O=C([O-])C1Cc2c([nH]c3ccccc23)CN1C(=S)[S-].[Na+].[Na+].
What is the InChIKey of disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XZFZTCFJUQHOOD-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12N2O2S2.2Na/c16-12(17)11-5-8-7-3-1-2-4-9(7)14-10(8)6-15(11)13(18)19;;/h1-4,11,14H,5-6H2,(H,16,17)(H,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of -5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 88644242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).