4-(quinolin-5-ylsulfonylamino)butanethioamide

C13H15N3O2S2 — CID 104773649

IUPAC4-(quinolin-5-ylsulfonylamino)butanethioamide
SMILESNC(=S)CCCNS(=O)(=O)c1cccc2ncccc12
InChIInChI=1S/C13H15N3O2S2/c14-13(19)7-3-9-16-20(17,18)12-6-1-5-11-10(12)4-2-8-15-11/h1-2,4-6,8,16H,3,7,9H2,(H2,14,19)
InChIKeyCIPJORHLXKKQLS-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.58
Rot. Bonds6

About 4-(quinolin-5-ylsulfonylamino)butanethioamide

4-(quinolin-5-ylsulfonylamino)butanethioamide (PubChem CID 104773649) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-(quinolin-5-ylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name4-(quinolin-5-ylsulfonylamino)butanethioamide
PubChem CID104773649
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name4-(quinolin-5-ylsulfonylamino)butanethioamide
SMILESNC(=S)CCCNS(=O)(=O)c1cccc2ncccc12
InChIInChI=1S/C13H15N3O2S2/c14-13(19)7-3-9-16-20(17,18)12-6-1-5-11-10(12)4-2-8-15-11/h1-2,4-6,8,16H,3,7,9H2,(H2,14,19)
InChIKeyCIPJORHLXKKQLS-UHFFFAOYSA-N
XLogP1.58
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-hydroxyhexyl)quinoline-5-sulfonamide
CID 103918476
N-[3-(propan-2-ylamino)propyl]quinoline-5-sulfonamide
CID 115752345
N-(pyrimidin-2-ylmethyl)quinoline-5-sulfonamide
CID 166368628
4-[(3-fluoro-2-pyridinyl)sulfonylamino]butanethioamide
CID 103300665
2-(quinolin-5-ylsulfonylamino)oxyacetamide
CID 113451705
N-(3-chlorobutyl)quinoline-5-sulfonamide
CID 113451724
2-methyl-2-(quinolin-5-ylsulfonylamino)butanethioamide
CID 104773637
2-(quinolin-5-ylsulfonylamino)pentanethioamide
CID 104773636
N-(3-amino-4-methoxybutyl)quinoline-5-sulfonamide
CID 106243751
N-(1,3-dihydroxypropan-2-yl)quinoline-5-sulfonamide
CID 115755300
4-[(5-aminoquinolin-8-yl)sulfonylamino]butanamide
CID 104850380
N-(2-ethyl-4-hydroxybutyl)quinoline-5-sulfonamide
CID 115701460

Frequently Asked Questions

What is the IUPAC name of 4-(quinolin-5-ylsulfonylamino)butanethioamide?
The IUPAC name of 4-(quinolin-5-ylsulfonylamino)butanethioamide (CID 104773649) is 4-(quinolin-5-ylsulfonylamino)butanethioamide.
What is the SMILES notation for 4-(quinolin-5-ylsulfonylamino)butanethioamide?
The canonical SMILES for 4-(quinolin-5-ylsulfonylamino)butanethioamide is NC(=S)CCCNS(=O)(=O)c1cccc2ncccc12.
What is the InChIKey of 4-(quinolin-5-ylsulfonylamino)butanethioamide?
The InChIKey is CIPJORHLXKKQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c14-13(19)7-3-9-16-20(17,18)12-6-1-5-11-10(12)4-2-8-15-11/h1-2,4-6,8,16H,3,7,9H2,(H2,14,19).
What are the key properties of 4-(quinolin-5-ylsulfonylamino)butanethioamide?
4-(quinolin-5-ylsulfonylamino)butanethioamide has a molecular weight of 309.42 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-5-ylsulfonylamino)butanethioamide is sourced from PubChem (CID 104773649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).