1-methylpiperidine-3-carbothioic S-acid

C7H13NOS — CID 116918903

IUPAC1-methylpiperidine-3-carbothioic S-acid
SMILESCN1CCCC(C(=O)S)C1
InChIInChI=1S/C7H13NOS/c1-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyGAMKEJKTAIQUEO-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.78
Rot. Bonds1

About 1-methylpiperidine-3-carbothioic S-acid

1-methylpiperidine-3-carbothioic S-acid (PubChem CID 116918903) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 1-methylpiperidine-3-carbothioic S-acid.

Molecular Properties

Compound Name1-methylpiperidine-3-carbothioic S-acid
PubChem CID116918903
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name1-methylpiperidine-3-carbothioic S-acid
SMILESCN1CCCC(C(=O)S)C1
InChIInChI=1S/C7H13NOS/c1-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyGAMKEJKTAIQUEO-UHFFFAOYSA-N
XLogP0.78
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
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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Related Compounds

(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
1-(1-methylpiperidin-3-yl)-2-sulfanylethanone
CID 116829941
1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 96635007
2,2-dimethyl-1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 155222976
(4-cyclopropylidenepiperidin-1-yl)-(1-methylpiperidin-3-yl)methanone
CID 121184137
2-(1-methylpiperidin-3-yl)-2-oxoethanesulfonyl chloride
CID 115043394
(4-hydroxypiperidin-1-yl)-[(3R)-1-methylpiperidin-3-yl]methanone
CID 129373940
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
(4-aminopiperidin-1-yl)-[(3R)-1-methylpiperidin-3-yl]methanone
CID 129493268
3-chloro-1-(1-methylpiperidin-3-yl)propane-1,2-dione
CID 116822710
N-(1-methylpiperidine-3-carbonyl)carbamate
CID 21202727

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidine-3-carbothioic S-acid?
The IUPAC name of 1-methylpiperidine-3-carbothioic S-acid (CID 116918903) is 1-methylpiperidine-3-carbothioic S-acid.
What is the SMILES notation for 1-methylpiperidine-3-carbothioic S-acid?
The canonical SMILES for 1-methylpiperidine-3-carbothioic S-acid is CN1CCCC(C(=O)S)C1.
What is the InChIKey of 1-methylpiperidine-3-carbothioic S-acid?
The InChIKey is GAMKEJKTAIQUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 1-methylpiperidine-3-carbothioic S-acid?
1-methylpiperidine-3-carbothioic S-acid has a molecular weight of 159.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidine-3-carbothioic S-acid is sourced from PubChem (CID 116918903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).