ethane;1-methylpiperidine-4-carbothioic S-acid

C9H19NOS — CID 142071667

IUPACethane;1-methylpiperidine-4-carbothioic S-acid
SMILESCC.CN1CCC(C(=O)S)CC1
InChIInChI=1S/C7H13NOS.C2H6/c1-8-4-2-6(3-5-8)7(9)10;1-2/h6H,2-5H2,1H3,(H,9,10);1-2H3
InChIKeyUMQUQWGZZLHADJ-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.81
Rot. Bonds1

About ethane;1-methylpiperidine-4-carbothioic S-acid

ethane;1-methylpiperidine-4-carbothioic S-acid (PubChem CID 142071667) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is ethane;1-methylpiperidine-4-carbothioic S-acid.

Molecular Properties

Compound Nameethane;1-methylpiperidine-4-carbothioic S-acid
PubChem CID142071667
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Nameethane;1-methylpiperidine-4-carbothioic S-acid
SMILESCC.CN1CCC(C(=O)S)CC1
InChIInChI=1S/C7H13NOS.C2H6/c1-8-4-2-6(3-5-8)7(9)10;1-2/h6H,2-5H2,1H3,(H,9,10);1-2H3
InChIKeyUMQUQWGZZLHADJ-UHFFFAOYSA-N
XLogP1.81
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.81
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

N,1-dimethylpiperidine-4-carboxamide;ethane
CID 156719814
1-(1-methylpiperidin-4-yl)ethanone;hydrochloride
CID 86346241
1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
1-methylpiperidine-3-carbothioic S-acid
CID 116918903
cycloheptyl-(1-methylpiperidin-4-yl)methanone
CID 144802313
amino 1-methylpiperidine-4-carboxylate
CID 18698219
[(1-methylpiperidine-4-carbonyl)amino]thiourea
CID 45097493
1-methyl-N-[4-(methylamino)cyclohexyl]piperidine-4-carboxamide
CID 115277550
2-chloro-1-(1-methylpiperidin-4-yl)propan-1-one
CID 116863811
1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride
CID 159086943
2-methyl-2-[(1-methylpiperidine-4-carbonyl)amino]propanoic acid
CID 110837238
ethane;N-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 166167704

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylpiperidine-4-carbothioic S-acid?
The IUPAC name of ethane;1-methylpiperidine-4-carbothioic S-acid (CID 142071667) is ethane;1-methylpiperidine-4-carbothioic S-acid.
What is the SMILES notation for ethane;1-methylpiperidine-4-carbothioic S-acid?
The canonical SMILES for ethane;1-methylpiperidine-4-carbothioic S-acid is CC.CN1CCC(C(=O)S)CC1.
What is the InChIKey of ethane;1-methylpiperidine-4-carbothioic S-acid?
The InChIKey is UMQUQWGZZLHADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS.C2H6/c1-8-4-2-6(3-5-8)7(9)10;1-2/h6H,2-5H2,1H3,(H,9,10);1-2H3.
What are the key properties of ethane;1-methylpiperidine-4-carbothioic S-acid?
ethane;1-methylpiperidine-4-carbothioic S-acid has a molecular weight of 189.32 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylpiperidine-4-carbothioic S-acid is sourced from PubChem (CID 142071667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).