2-(4-methylsulfanylpiperidin-1-yl)propanethioamide

C9H18N2S2 — CID 130490355

IUPAC2-(4-methylsulfanylpiperidin-1-yl)propanethioamide
SMILESCSC1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C9H18N2S2/c1-7(9(10)12)11-5-3-8(13-2)4-6-11/h7-8H,3-6H2,1-2H3,(H2,10,12)
InChIKeyPTQYCFBLAXLNHO-UHFFFAOYSA-N
MW218.39 g/mol
LogP1.49
Rot. Bonds3

About 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide

2-(4-methylsulfanylpiperidin-1-yl)propanethioamide (PubChem CID 130490355) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-(4-methylsulfanylpiperidin-1-yl)propanethioamide
PubChem CID130490355
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name2-(4-methylsulfanylpiperidin-1-yl)propanethioamide
SMILESCSC1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C9H18N2S2/c1-7(9(10)12)11-5-3-8(13-2)4-6-11/h7-8H,3-6H2,1-2H3,(H2,10,12)
InChIKeyPTQYCFBLAXLNHO-UHFFFAOYSA-N
XLogP1.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-ylpropanethioamide
CID 20508430
4-methylsulfanyl-1-propan-2-ylazepane
CID 142624919
2-[4-(2-hydroxyethoxy)piperidin-1-yl]propanethioamide
CID 82695493
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanethioamide
CID 83154213
2-(4-sulfamoylpiperazin-1-yl)propanethioamide
CID 114959183
2-[4-(4-ethylcyclohexyl)piperazin-1-yl]propanethioamide
CID 64748292
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide
CID 81199763
2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide
CID 114237249
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937889
2-(4-ethyl-4-methylpiperidin-1-yl)propanethioamide
CID 63160702
2-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanethioamide
CID 66477659
N-tert-butyl-4-(4-methylsulfanylpiperidin-1-yl)pentan-1-amine
CID 114238304

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide?
The IUPAC name of 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide (CID 130490355) is 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide.
What is the SMILES notation for 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide?
The canonical SMILES for 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide is CSC1CCN(C(C)C(N)=S)CC1.
What is the InChIKey of 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide?
The InChIKey is PTQYCFBLAXLNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S2/c1-7(9(10)12)11-5-3-8(13-2)4-6-11/h7-8H,3-6H2,1-2H3,(H2,10,12).
What are the key properties of 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide?
2-(4-methylsulfanylpiperidin-1-yl)propanethioamide has a molecular weight of 218.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylpiperidin-1-yl)propanethioamide is sourced from PubChem (CID 130490355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).