(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid

C10H20N2OS — CID 88728332

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid
SMILESCC1(C)CC(NC(=O)S)CC(C)(C)N1
InChIInChI=1S/C10H20N2OS/c1-9(2)5-7(11-8(13)14)6-10(3,4)12-9/h7,12H,5-6H2,1-4H3,(H2,11,13,14)
InChIKeyXXTKOWIIHBCYCX-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.93
Rot. Bonds1

About (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid

(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid (PubChem CID 88728332) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid
PubChem CID88728332
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid
SMILESCC1(C)CC(NC(=O)S)CC(C)(C)N1
InChIInChI=1S/C10H20N2OS/c1-9(2)5-7(11-8(13)14)6-10(3,4)12-9/h7,12H,5-6H2,1-4H3,(H2,11,13,14)
InChIKeyXXTKOWIIHBCYCX-UHFFFAOYSA-N
XLogP1.93
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid (CID 88728332) is (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid is CC1(C)CC(NC(=O)S)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid?
The InChIKey is XXTKOWIIHBCYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-9(2)5-7(11-8(13)14)6-10(3,4)12-9/h7,12H,5-6H2,1-4H3,(H2,11,13,14).
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid?
(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid has a molecular weight of 216.35 g/mol, XLogP of 1.93, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl)carbamothioic S-acid is sourced from PubChem (CID 88728332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).