potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate

C16H18KN3O3S — CID 87665730

IUPACpotassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate
SMILESNC1CCC(Sc2ccc3c(NOC(=O)[O-])nccc3c2)CC1.[K+]
InChIInChI=1S/C16H19N3O3S.K/c17-11-1-3-12(4-2-11)23-13-5-6-14-10(9-13)7-8-18-15(14)19-22-16(20)21;/h5-9,11-12H,1-4,17H2,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyDAUWULYJRBLIFG-UHFFFAOYSA-M
MW371.50 g/mol
LogP-0.71
Rot. Bonds4

About potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate

potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate (PubChem CID 87665730) has the molecular formula C16H18KN3O3S and a molecular weight of 371.50 g/mol. Its IUPAC name is potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate.

Molecular Properties

Compound Namepotassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate
PubChem CID87665730
Molecular FormulaC16H18KN3O3S
Molecular Weight371.50 g/mol
Exact Mass371.07
IUPAC Namepotassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate
SMILESNC1CCC(Sc2ccc3c(NOC(=O)[O-])nccc3c2)CC1.[K+]
InChIInChI=1S/C16H19N3O3S.K/c17-11-1-3-12(4-2-11)23-13-5-6-14-10(9-13)7-8-18-15(14)19-22-16(20)21;/h5-9,11-12H,1-4,17H2,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyDAUWULYJRBLIFG-UHFFFAOYSA-M
XLogP-0.71
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate?
The IUPAC name of potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate (CID 87665730) is potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate.
What is the SMILES notation for potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate?
The canonical SMILES for potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate is NC1CCC(Sc2ccc3c(NOC(=O)[O-])nccc3c2)CC1.[K+].
What is the InChIKey of potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate?
The InChIKey is DAUWULYJRBLIFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N3O3S.K/c17-11-1-3-12(4-2-11)23-13-5-6-14-10(9-13)7-8-18-15(14)19-22-16(20)21;/h5-9,11-12H,1-4,17H2,(H,18,19)(H,20,21);/q;+1/p-1.
What are the key properties of potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate?
potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate has a molecular weight of 371.50 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [[6-(4-aminocyclohexyl)sulfanylisoquinolin-1-yl]amino] carbonate is sourced from PubChem (CID 87665730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).