(1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate

C12H22N2O2S3 — CID 155531518

IUPAC(1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate
SMILESCN1CCC(SC(=S)NCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H22N2O2S3/c1-14-5-2-11(3-6-14)18-12(17)13-8-10-4-7-19(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,17)
InChIKeyJRODWNWPPCBRAE-UHFFFAOYSA-N
MW322.52 g/mol
LogP1.12
Rot. Bonds3

About (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate

(1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate (PubChem CID 155531518) has the molecular formula C12H22N2O2S3 and a molecular weight of 322.52 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate
PubChem CID155531518
Molecular FormulaC12H22N2O2S3
Molecular Weight322.52 g/mol
Exact Mass322.08
IUPAC Name(1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate
SMILESCN1CCC(SC(=S)NCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H22N2O2S3/c1-14-5-2-11(3-6-14)18-12(17)13-8-10-4-7-19(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,17)
InChIKeyJRODWNWPPCBRAE-UHFFFAOYSA-N
XLogP1.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-dimethylpiperidine-1-sulfonamide
CID 75427687
3-Methyl-3-[(piperidylthioxomethyl)amino]thiolane-1,1-dione
CID 2906592
5-Methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazolidine-4-thione
CID 22097514
1-[3-[(4R)-4-propylpyrrolidin-3-yl]sulfonylpropyl]piperidine
CID 57196975
N,N-dimethyl-2-[[(3S)-piperidin-3-yl]methylsulfonyl]ethanamine
CID 158150514
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpropanethioamide
CID 178913666
(3R)-3-(4-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide
CID 7116132
(3S)-3-(4-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide
CID 7116134
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-1-carbothioamide
CID 7178716
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-1-carbothioamide
CID 7178717
1,1-dioxo-N-[1-(1-propylpiperidin-4-yl)ethyl]thiolan-3-amine
CID 43307439
N-[1-(1-ethylpiperidin-4-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 43307440

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate?
The IUPAC name of (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate (CID 155531518) is (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate?
The canonical SMILES for (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate is CN1CCC(SC(=S)NCC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate?
The InChIKey is JRODWNWPPCBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S3/c1-14-5-2-11(3-6-14)18-12(17)13-8-10-4-7-19(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,17).
What are the key properties of (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate?
(1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate has a molecular weight of 322.52 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate is sourced from PubChem (CID 155531518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).