sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate

C10H6ClN4NaS — CID 25158427

IUPACsodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate
SMILESN#CN/C([S-])=N/c1cccc2c(Cl)c[nH]c12.[Na+]
InChIInChI=1S/C10H7ClN4S.Na/c11-7-4-13-9-6(7)2-1-3-8(9)15-10(16)14-5-12;/h1-4,13H,(H2,14,15,16);/q;+1/p-1
InChIKeyHFQAJZRTVNYGES-UHFFFAOYSA-M
MW272.70 g/mol
LogP-0.57
Rot. Bonds1

About sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate

sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate (PubChem CID 25158427) has the molecular formula C10H6ClN4NaS and a molecular weight of 272.70 g/mol. Its IUPAC name is sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namesodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate
PubChem CID25158427
Molecular FormulaC10H6ClN4NaS
Molecular Weight272.70 g/mol
Exact Mass271.99
IUPAC Namesodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate
SMILESN#CN/C([S-])=N/c1cccc2c(Cl)c[nH]c12.[Na+]
InChIInChI=1S/C10H7ClN4S.Na/c11-7-4-13-9-6(7)2-1-3-8(9)15-10(16)14-5-12;/h1-4,13H,(H2,14,15,16);/q;+1/p-1
InChIKeyHFQAJZRTVNYGES-UHFFFAOYSA-M
XLogP-0.57
TPSA63.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate?
The IUPAC name of sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate (CID 25158427) is sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate.
What is the SMILES notation for sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate?
The canonical SMILES for sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate is N#CN/C([S-])=N/c1cccc2c(Cl)c[nH]c12.[Na+].
What is the InChIKey of sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate?
The InChIKey is HFQAJZRTVNYGES-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7ClN4S.Na/c11-7-4-13-9-6(7)2-1-3-8(9)15-10(16)14-5-12;/h1-4,13H,(H2,14,15,16);/q;+1/p-1.
What are the key properties of sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate?
sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate has a molecular weight of 272.70 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N'-(3-chloro-1H-indol-7-yl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 25158427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).