4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid

C7H12N2O3S — CID 22128506

IUPAC4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid
SMILESNC(=S)C1CCN(C(=O)O)CC1O
InChIInChI=1S/C7H12N2O3S/c8-6(13)4-1-2-9(7(11)12)3-5(4)10/h4-5,10H,1-3H2,(H2,8,13)(H,11,12)
InChIKeyWGQYVXICEDWAND-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.37
Rot. Bonds1

About 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid

4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid (PubChem CID 22128506) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid
PubChem CID22128506
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid
SMILESNC(=S)C1CCN(C(=O)O)CC1O
InChIInChI=1S/C7H12N2O3S/c8-6(13)4-1-2-9(7(11)12)3-5(4)10/h4-5,10H,1-3H2,(H2,8,13)(H,11,12)
InChIKeyWGQYVXICEDWAND-UHFFFAOYSA-N
XLogP-0.37
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
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 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid (CID 22128506) is 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid is NC(=S)C1CCN(C(=O)O)CC1O.
What is the InChIKey of 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid?
The InChIKey is WGQYVXICEDWAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c8-6(13)4-1-2-9(7(11)12)3-5(4)10/h4-5,10H,1-3H2,(H2,8,13)(H,11,12).
What are the key properties of 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid?
4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of -0.37, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-3-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 22128506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).