1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide

C12H23N3OS — CID 65249374

IUPAC1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide
SMILESCC(C)(CCN1CCCCC1C(N)=O)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-12(2,11(14)17)6-8-15-7-4-3-5-9(15)10(13)16/h9H,3-8H2,1-2H3,(H2,13,16)(H2,14,17)
InChIKeyFGYFLJPNBVCXCE-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.03
Rot. Bonds5

About 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide

1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide (PubChem CID 65249374) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide
PubChem CID65249374
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide
SMILESCC(C)(CCN1CCCCC1C(N)=O)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-12(2,11(14)17)6-8-15-7-4-3-5-9(15)10(13)16/h9H,3-8H2,1-2H3,(H2,13,16)(H2,14,17)
InChIKeyFGYFLJPNBVCXCE-UHFFFAOYSA-N
XLogP1.03
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide?
The IUPAC name of 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide (CID 65249374) is 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide.
What is the SMILES notation for 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide?
The canonical SMILES for 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide is CC(C)(CCN1CCCCC1C(N)=O)C(N)=S.
What is the InChIKey of 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide?
The InChIKey is FGYFLJPNBVCXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-12(2,11(14)17)6-8-15-7-4-3-5-9(15)10(13)16/h9H,3-8H2,1-2H3,(H2,13,16)(H2,14,17).
What are the key properties of 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide?
1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide has a molecular weight of 257.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide is sourced from PubChem (CID 65249374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).