(2,2-dimethylpiperidin-1-yl)carbamodithioic acid

C8H16N2S2 — CID 90386173

IUPAC(2,2-dimethylpiperidin-1-yl)carbamodithioic acid
SMILESCC1(C)CCCCN1NC(=S)S
InChIInChI=1S/C8H16N2S2/c1-8(2)5-3-4-6-10(8)9-7(11)12/h3-6H2,1-2H3,(H2,9,11,12)
InChIKeyMXVHFIUVKAXUCC-UHFFFAOYSA-N
MW204.36 g/mol
LogP1.97
Rot. Bonds1

About (2,2-dimethylpiperidin-1-yl)carbamodithioic acid

(2,2-dimethylpiperidin-1-yl)carbamodithioic acid (PubChem CID 90386173) has the molecular formula C8H16N2S2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (2,2-dimethylpiperidin-1-yl)carbamodithioic acid.

Molecular Properties

Compound Name(2,2-dimethylpiperidin-1-yl)carbamodithioic acid
PubChem CID90386173
Molecular FormulaC8H16N2S2
Molecular Weight204.36 g/mol
Exact Mass204.08
IUPAC Name(2,2-dimethylpiperidin-1-yl)carbamodithioic acid
SMILESCC1(C)CCCCN1NC(=S)S
InChIInChI=1S/C8H16N2S2/c1-8(2)5-3-4-6-10(8)9-7(11)12/h3-6H2,1-2H3,(H2,9,11,12)
InChIKeyMXVHFIUVKAXUCC-UHFFFAOYSA-N
XLogP1.97
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-dimethylpiperidin-1-yl)carbamodithioic acid?
The IUPAC name of (2,2-dimethylpiperidin-1-yl)carbamodithioic acid (CID 90386173) is (2,2-dimethylpiperidin-1-yl)carbamodithioic acid.
What is the SMILES notation for (2,2-dimethylpiperidin-1-yl)carbamodithioic acid?
The canonical SMILES for (2,2-dimethylpiperidin-1-yl)carbamodithioic acid is CC1(C)CCCCN1NC(=S)S.
What is the InChIKey of (2,2-dimethylpiperidin-1-yl)carbamodithioic acid?
The InChIKey is MXVHFIUVKAXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S2/c1-8(2)5-3-4-6-10(8)9-7(11)12/h3-6H2,1-2H3,(H2,9,11,12).
What are the key properties of (2,2-dimethylpiperidin-1-yl)carbamodithioic acid?
(2,2-dimethylpiperidin-1-yl)carbamodithioic acid has a molecular weight of 204.36 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpiperidin-1-yl)carbamodithioic acid is sourced from PubChem (CID 90386173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).