1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid

C15H20N2O2S — CID 84758050

IUPAC1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(C(N)=S)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H20N2O2S/c1-10-2-4-11(5-3-10)13(14(16)20)17-8-6-12(7-9-17)15(18)19/h2-5,12-13H,6-9H2,1H3,(H2,16,20)(H,18,19)
InChIKeyDMHFYRBXPNTWEW-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.12
Rot. Bonds4

About 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid

1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid (PubChem CID 84758050) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid
PubChem CID84758050
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(C(N)=S)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H20N2O2S/c1-10-2-4-11(5-3-10)13(14(16)20)17-8-6-12(7-9-17)15(18)19/h2-5,12-13H,6-9H2,1H3,(H2,16,20)(H,18,19)
InChIKeyDMHFYRBXPNTWEW-UHFFFAOYSA-N
XLogP2.12
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.12
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-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
2-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)ethanethioamide
CID 84748959
1-[(4-methylphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3572028
2-(azepan-1-yl)-2-phenylethanethioamide
CID 84758024
1-[(1R)-2-amino-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 33401914
2-(4-carbamoylpiperidin-1-yl)-2-(4-chlorophenyl)acetic acid
CID 82344904
1-[(5-methyl-2-pyridinyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3895312
2-(4-methylphenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 84746485
1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid
CID 65071734
(2R)-N-cyclohexyl-2-(4-methylphenyl)-2-piperidin-1-ylacetamide
CID 94778949
(2S)-N-cyclopentyl-2-(4-methylphenyl)-2-piperidin-1-ylacetamide
CID 94778907

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid (CID 84758050) is 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid is Cc1ccc(C(C(N)=S)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid?
The InChIKey is DMHFYRBXPNTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10-2-4-11(5-3-10)13(14(16)20)17-8-6-12(7-9-17)15(18)19/h2-5,12-13H,6-9H2,1H3,(H2,16,20)(H,18,19).
What are the key properties of 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid?
1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-methylphenyl)-2-sulfanylideneethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 84758050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).