1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide

C13H23N3O2S — CID 103195834

IUPAC1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(C(=O)C(C(N)=S)C(C)C)C1
InChIInChI=1S/C13H23N3O2S/c1-8(2)10(11(14)19)13(18)16-6-4-5-9(7-16)12(17)15-3/h8-10H,4-7H2,1-3H3,(H2,14,19)(H,15,17)
InChIKeyILJXCNGSEZUFSN-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.53
Rot. Bonds4

About 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide

1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide (PubChem CID 103195834) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide
PubChem CID103195834
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(C(=O)C(C(N)=S)C(C)C)C1
InChIInChI=1S/C13H23N3O2S/c1-8(2)10(11(14)19)13(18)16-6-4-5-9(7-16)12(17)15-3/h8-10H,4-7H2,1-3H3,(H2,14,19)(H,15,17)
InChIKeyILJXCNGSEZUFSN-UHFFFAOYSA-N
XLogP0.53
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-aminopropanoyl]-N-methylpiperidine-3-carboxamide
CID 103796761
1-[(2S)-2-aminobutanoyl]-N-methylpiperidine-3-carboxamide
CID 103796762
1-[(2R)-2-aminopentanoyl]-N-methylpiperidine-3-carboxamide
CID 103796757
1-[3-(ethylamino)-2-methylpropanoyl]-N-methylpiperidine-3-carboxamide
CID 103195276
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide
CID 79935015
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide
CID 64596894
1-(1-carbamothioylcyclopropanecarbonyl)-N-methylpiperidine-3-carboxamide
CID 103195835
1-(4-aminopentanoyl)-N-methylpiperidine-3-carboxamide;hydrochloride
CID 120562628
2,3-dimethyl-4-[3-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 103194981
1-(2-amino-2-phenylacetyl)-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119323511
1-(2,2-dimethylpropanoyl)-N-methylpiperidine-3-carboxamide
CID 47406835
1-(1-aminocyclopropanecarbonyl)-N-methylpiperidine-3-carboxamide
CID 103811036

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide (CID 103195834) is 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(C(=O)C(C(N)=S)C(C)C)C1.
What is the InChIKey of 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide?
The InChIKey is ILJXCNGSEZUFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-8(2)10(11(14)19)13(18)16-6-4-5-9(7-16)12(17)15-3/h8-10H,4-7H2,1-3H3,(H2,14,19)(H,15,17).
What are the key properties of 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide?
1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioyl-3-methylbutanoyl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 103195834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).