2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide

C12H25N3O2S2 — CID 114515833

IUPAC2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C12H25N3O2S2/c1-3-11(12(13)18)19(16,17)14-7-4-10-5-8-15(2)9-6-10/h10-11,14H,3-9H2,1-2H3,(H2,13,18)
InChIKeyAXGZMYWSIRARLC-UHFFFAOYSA-N
MW307.49 g/mol
LogP0.70
Rot. Bonds7

About 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide

2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide (PubChem CID 114515833) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide
PubChem CID114515833
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C12H25N3O2S2/c1-3-11(12(13)18)19(16,17)14-7-4-10-5-8-15(2)9-6-10/h10-11,14H,3-9H2,1-2H3,(H2,13,18)
InChIKeyAXGZMYWSIRARLC-UHFFFAOYSA-N
XLogP0.70
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 50.70
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-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
CID 106082678
2-[2-(1-methylpiperidin-4-yl)ethylamino]butanamide
CID 114515518
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114516179
ethyl 2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 114515449
2-(hydroxymethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 115186732
5-(aminomethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]furan-2-sulfonamide
CID 114516893
ethyl 2-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 115128909
4-(methylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide
CID 106082653
4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide
CID 114516550
(2S)-2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 103814143
[2-(1-methylpiperidin-4-yl)ethylamino]methanol
CID 115229407
N-[2-(1-methylpiperidin-4-yl)ethyl]propan-1-amine
CID 114515255

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide?
The IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide (CID 114515833) is 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide.
What is the SMILES notation for 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide?
The canonical SMILES for 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide is CCC(C(N)=S)S(=O)(=O)NCCC1CCN(C)CC1.
What is the InChIKey of 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide?
The InChIKey is AXGZMYWSIRARLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-3-11(12(13)18)19(16,17)14-7-4-10-5-8-15(2)9-6-10/h10-11,14H,3-9H2,1-2H3,(H2,13,18).
What are the key properties of 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide?
2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide has a molecular weight of 307.49 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-4-yl)ethylsulfamoyl]butanethioamide is sourced from PubChem (CID 114515833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).