3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide

C13H15N3O2S2 — CID 62667668

IUPAC3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
SMILESCC(CNS(=O)(=O)c1cccc2cnccc12)C(N)=S
InChIInChI=1S/C13H15N3O2S2/c1-9(13(14)19)7-16-20(17,18)12-4-2-3-10-8-15-6-5-11(10)12/h2-6,8-9,16H,7H2,1H3,(H2,14,19)
InChIKeyWJPJHFLALNOKDO-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.44
Rot. Bonds5

About 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide

3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide (PubChem CID 62667668) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
PubChem CID62667668
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
SMILESCC(CNS(=O)(=O)c1cccc2cnccc12)C(N)=S
InChIInChI=1S/C13H15N3O2S2/c1-9(13(14)19)7-16-20(17,18)12-4-2-3-10-8-15-6-5-11(10)12/h2-6,8-9,16H,7H2,1H3,(H2,14,19)
InChIKeyWJPJHFLALNOKDO-UHFFFAOYSA-N
XLogP1.44
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide
CID 114795498
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide
CID 84599044
benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate
CID 70089901
N-(5-amino-4-methylpentyl)isoquinoline-5-sulfonamide
CID 106154222
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
2-[1-(isoquinolin-5-ylsulfonylamino)propyl]guanidine
CID 70087930
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
CID 103835307
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide?
The IUPAC name of 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide (CID 62667668) is 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide.
What is the SMILES notation for 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide?
The canonical SMILES for 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide is CC(CNS(=O)(=O)c1cccc2cnccc12)C(N)=S.
What is the InChIKey of 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide?
The InChIKey is WJPJHFLALNOKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-9(13(14)19)7-16-20(17,18)12-4-2-3-10-8-15-6-5-11(10)12/h2-6,8-9,16H,7H2,1H3,(H2,14,19).
What are the key properties of 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide?
3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide has a molecular weight of 309.42 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide is sourced from PubChem (CID 62667668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).