2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide

C14H17N3O2S2 — CID 104773637

IUPAC2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide
SMILESCCC(C)(NS(=O)(=O)c1cccc2ncccc12)C(N)=S
InChIInChI=1S/C14H17N3O2S2/c1-3-14(2,13(15)20)17-21(18,19)12-8-4-7-11-10(12)6-5-9-16-11/h4-9,17H,3H2,1-2H3,(H2,15,20)
InChIKeyWXGBXADJIPEJNR-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.97
Rot. Bonds5

About 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide

2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide (PubChem CID 104773637) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide
PubChem CID104773637
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide
SMILESCCC(C)(NS(=O)(=O)c1cccc2ncccc12)C(N)=S
InChIInChI=1S/C14H17N3O2S2/c1-3-14(2,13(15)20)17-21(18,19)12-8-4-7-11-10(12)6-5-9-16-11/h4-9,17H,3H2,1-2H3,(H2,15,20)
InChIKeyWXGBXADJIPEJNR-UHFFFAOYSA-N
XLogP1.97
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.97
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

N-[3-(aminomethyl)pentan-3-yl]quinoline-5-sulfonamide
CID 86780686
2-(quinolin-5-ylsulfonylamino)pentanethioamide
CID 104773636
2-[(2-chlorophenyl)sulfonylamino]-2-methylbutanethioamide
CID 61123488
4-(quinolin-5-ylsulfonylamino)butanethioamide
CID 104773649
2-(benzenesulfonamido)-2-methylbutanethioamide
CID 61124279
2-(quinolin-5-ylsulfonylamino)oxyacetamide
CID 113451705
N-(pyrimidin-2-ylmethyl)quinoline-5-sulfonamide
CID 166368628
N-[(2R)-1-hydroxybutan-2-yl]quinoline-5-sulfonamide
CID 103918665
N-(1,3-dihydroxypropan-2-yl)quinoline-5-sulfonamide
CID 115755300
N-(6-hydroxyhexyl)quinoline-5-sulfonamide
CID 103918476
N-[(3R)-1-hydroxypentan-3-yl]quinoline-5-sulfonamide
CID 97096071
N-(1-amino-2-methylpropan-2-yl)-N-ethylquinoline-5-sulfonamide
CID 104773510

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide?
The IUPAC name of 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide (CID 104773637) is 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide?
The canonical SMILES for 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide is CCC(C)(NS(=O)(=O)c1cccc2ncccc12)C(N)=S.
What is the InChIKey of 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide?
The InChIKey is WXGBXADJIPEJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-3-14(2,13(15)20)17-21(18,19)12-8-4-7-11-10(12)6-5-9-16-11/h4-9,17H,3H2,1-2H3,(H2,15,20).
What are the key properties of 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide?
2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide has a molecular weight of 323.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide is sourced from PubChem (CID 104773637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).