4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide

C13H25N3S2 — CID 114015105

IUPAC4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(CCN2CCCC2)CC1
InChIInChI=1S/C13H25N3S2/c1-18-13(12(14)17)4-8-16(9-5-13)11-10-15-6-2-3-7-15/h2-11H2,1H3,(H2,14,17)
InChIKeyACHCOGGMIMHBAH-UHFFFAOYSA-N
MW287.50 g/mol
LogP1.57
Rot. Bonds5

About 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide

4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide (PubChem CID 114015105) has the molecular formula C13H25N3S2 and a molecular weight of 287.50 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide
PubChem CID114015105
Molecular FormulaC13H25N3S2
Molecular Weight287.50 g/mol
Exact Mass287.15
IUPAC Name4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(CCN2CCCC2)CC1
InChIInChI=1S/C13H25N3S2/c1-18-13(12(14)17)4-8-16(9-5-13)11-10-15-6-2-3-7-15/h2-11H2,1H3,(H2,14,17)
InChIKeyACHCOGGMIMHBAH-UHFFFAOYSA-N
XLogP1.57
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.50
LogP ≤ 51.57
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

4-methylsulfanyl-1-[2-(2-oxo-1-pyridinyl)ethyl]piperidine-4-carbothioamide
CID 82896875
1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 104792164
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 102616110
4-methyl-1-(2-methylsulfanylethyl)piperidine-4-carbothioamide
CID 107161548
1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide
CID 114752799
3-(azepan-1-yl)propanethioamide
CID 24698723
4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbonitrile
CID 107912191
4-pyrrolidin-1-ylbutanethioamide
CID 18941013
1-(2-ethylsulfanylethyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 104863540
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806
N'-hydroxy-1-(4-methoxybutyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 104647780
1-(azepan-1-ylmethyl)cyclopropane-1-carbothioamide
CID 82113426

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide?
The IUPAC name of 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide (CID 114015105) is 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide.
What is the SMILES notation for 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide?
The canonical SMILES for 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide is CSC1(C(N)=S)CCN(CCN2CCCC2)CC1.
What is the InChIKey of 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide?
The InChIKey is ACHCOGGMIMHBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S2/c1-18-13(12(14)17)4-8-16(9-5-13)11-10-15-6-2-3-7-15/h2-11H2,1H3,(H2,14,17).
What are the key properties of 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide?
4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide has a molecular weight of 287.50 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(2-pyrrolidin-1-ylethyl)piperidine-4-carbothioamide is sourced from PubChem (CID 114015105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).