3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide

C12H19N3O2S2 — CID 55101780

IUPAC3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)CCc1ccccn1
InChIInChI=1S/C12H19N3O2S2/c1-2-10(9-12(13)18)15-19(16,17)8-6-11-5-3-4-7-14-11/h3-5,7,10,15H,2,6,8-9H2,1H3,(H2,13,18)
InChIKeyDZYLPVOLNFVXPB-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.00
Rot. Bonds8

About 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide

3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide (PubChem CID 55101780) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide
PubChem CID55101780
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)CCc1ccccn1
InChIInChI=1S/C12H19N3O2S2/c1-2-10(9-12(13)18)15-19(16,17)8-6-11-5-3-4-7-14-11/h3-5,7,10,15H,2,6,8-9H2,1H3,(H2,13,18)
InChIKeyDZYLPVOLNFVXPB-UHFFFAOYSA-N
XLogP1.00
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.00
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-(1-bromobutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 114298456
N-(1-aminopentan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 61133014
4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864910
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 63715727
2-(2-pyridin-2-ylethylsulfonylamino)pentanoic acid
CID 60865090
3-[methyl(2-pyridin-2-ylethyl)amino]butanethioamide
CID 60915227
N-(3-aminopentyl)-2-pyridin-2-ylethanesulfonamide
CID 113498094
3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864746
(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 104906602
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 25046012
N-(1-cyanopropan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 62093173
ethyl 2-(2-pyridin-2-ylethylsulfonylamino)acetate
CID 60863124

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide?
The IUPAC name of 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide (CID 55101780) is 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide.
What is the SMILES notation for 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide?
The canonical SMILES for 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)CCc1ccccn1.
What is the InChIKey of 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide?
The InChIKey is DZYLPVOLNFVXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-2-10(9-12(13)18)15-19(16,17)8-6-11-5-3-4-7-14-11/h3-5,7,10,15H,2,6,8-9H2,1H3,(H2,13,18).
What are the key properties of 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide?
3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide has a molecular weight of 301.44 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide is sourced from PubChem (CID 55101780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).