(2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide

C11H14N2S2 — CID 13043957

IUPAC(2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2cccnc2)CCCS1
InChIInChI=1S/C11H14N2S2/c1-12-10(14)11(5-3-7-15-11)9-4-2-6-13-8-9/h2,4,6,8H,3,5,7H2,1H3,(H,12,14)/t11-/m1/s1
InChIKeyCJDIUYZQGNXWRB-LLVKDONJSA-N
MW238.38 g/mol
LogP2.35
Rot. Bonds2

About (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide

(2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide (PubChem CID 13043957) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide
PubChem CID13043957
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC Name(2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2cccnc2)CCCS1
InChIInChI=1S/C11H14N2S2/c1-12-10(14)11(5-3-7-15-11)9-4-2-6-13-8-9/h2,4,6,8H,3,5,7H2,1H3,(H,12,14)/t11-/m1/s1
InChIKeyCJDIUYZQGNXWRB-LLVKDONJSA-N
XLogP2.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide?
The IUPAC name of (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide (CID 13043957) is (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide.
What is the SMILES notation for (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide?
The canonical SMILES for (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide is CNC(=S)[C@]1(c2cccnc2)CCCS1.
What is the InChIKey of (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide?
The InChIKey is CJDIUYZQGNXWRB-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14N2S2/c1-12-10(14)11(5-3-7-15-11)9-4-2-6-13-8-9/h2,4,6,8H,3,5,7H2,1H3,(H,12,14)/t11-/m1/s1.
What are the key properties of (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide?
(2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide has a molecular weight of 238.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-2-pyridin-3-ylthiolane-2-carbothioamide is sourced from PubChem (CID 13043957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).