methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate

C12H22N2O2S — CID 107161638

IUPACmethyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C12H22N2O2S/c1-12(11(13)17)5-8-14(9-6-12)7-3-4-10(15)16-2/h3-9H2,1-2H3,(H2,13,17)
InChIKeyUHYSEYCZZGEZAG-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.33
Rot. Bonds5

About methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate

methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate (PubChem CID 107161638) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate
PubChem CID107161638
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Namemethyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C12H22N2O2S/c1-12(11(13)17)5-8-14(9-6-12)7-3-4-10(15)16-2/h3-9H2,1-2H3,(H2,13,17)
InChIKeyUHYSEYCZZGEZAG-UHFFFAOYSA-N
XLogP1.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.33
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

1-(3-methoxypropyl)-4-methylpiperidine-4-carbothioamide
CID 107161474
1-(3-hydroxypropyl)-4-methylpiperidine-4-carbothioamide
CID 107161621
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 4-(azocan-1-yl)butanoate
CID 43377737
methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
methyl 4-carbamothioyl-4-methylpiperidine-1-carboxylate
CID 107161220
4-methyl-1-(2-methylsulfanylethyl)piperidine-4-carbothioamide
CID 107161548
1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide
CID 107161082
methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate
CID 115534713
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
methyl 4-(4-cyclopropylpiperazin-1-yl)butanoate
CID 61441517
1-(2-methoxyacetyl)-4-methylpiperidine-4-carbothioamide
CID 107160961

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate?
The IUPAC name of methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate (CID 107161638) is methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate?
The canonical SMILES for methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate is COC(=O)CCCN1CCC(C)(C(N)=S)CC1.
What is the InChIKey of methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate?
The InChIKey is UHYSEYCZZGEZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(11(13)17)5-8-14(9-6-12)7-3-4-10(15)16-2/h3-9H2,1-2H3,(H2,13,17).
What are the key properties of methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate?
methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate has a molecular weight of 258.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamothioyl-4-methylpiperidin-1-yl)butanoate is sourced from PubChem (CID 107161638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).