3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide

C11H17N3O2S2 — CID 60892675

IUPAC3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C11H17N3O2S2/c1-14(8-4-11(12)17)18(15,16)9-5-10-2-6-13-7-3-10/h2-3,6-7H,4-5,8-9H2,1H3,(H2,12,17)
InChIKeyDGHJYHAWANJZJU-UHFFFAOYSA-N
MW287.41 g/mol
LogP0.56
Rot. Bonds7

About 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide

3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide (PubChem CID 60892675) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide
PubChem CID60892675
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C11H17N3O2S2/c1-14(8-4-11(12)17)18(15,16)9-5-10-2-6-13-7-3-10/h2-3,6-7H,4-5,8-9H2,1H3,(H2,12,17)
InChIKeyDGHJYHAWANJZJU-UHFFFAOYSA-N
XLogP0.56
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylpentyl)-N-methyl-2-pyridin-4-ylethanesulfonamide
CID 115317614
methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate
CID 61460661
4-(2-ethylsulfonylethyl)pyridine
CID 59155282
3-[tert-butyl(2-pyridin-4-ylethylsulfonyl)amino]propanoic acid
CID 60891514
3-[3-methoxypropylsulfonyl(methyl)amino]propanethioamide
CID 63290273
3-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 76911647
N-(2-chloro-3-methoxypropyl)-N-methyl-2-pyridin-4-ylethanesulfonamide
CID 63400752
hydroxy-oxo-(2-pyridin-4-ylethyl)-sulfanylidene-λ6-sulfane
CID 22944914
N-butyl-N-(2-hydroxyethyl)-2-pyridin-4-ylethanesulfonamide
CID 61448116
methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
CID 54942207
3-[methyl(2-pyridin-4-ylethyl)amino]pentanethioamide
CID 54945704
N-(dimethylsulfamoyl)-N-methyl-2-pyridin-4-ylethanamine
CID 110755632

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide (CID 60892675) is 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide is CN(CCC(N)=S)S(=O)(=O)CCc1ccncc1.
What is the InChIKey of 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide?
The InChIKey is DGHJYHAWANJZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-14(8-4-11(12)17)18(15,16)9-5-10-2-6-13-7-3-10/h2-3,6-7H,4-5,8-9H2,1H3,(H2,12,17).
What are the key properties of 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide?
3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide has a molecular weight of 287.41 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-pyridin-4-ylethylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 60892675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).