(2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide

C13H18N2OS2 — CID 45266381

IUPAC(2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCCNC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C13H18N2OS2/c1-2-15-12(17)13(7-3-4-9-18(13)16)11-6-5-8-14-10-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,15,17)/t13-,18?/m1/s1
InChIKeyZSSJHKJMGOEAFP-YJJYDOSJSA-N
MW282.43 g/mol
LogP2.15
Rot. Bonds3

About (2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide

(2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide (PubChem CID 45266381) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
PubChem CID45266381
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name(2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCCNC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C13H18N2OS2/c1-2-15-12(17)13(7-3-4-9-18(13)16)11-6-5-8-14-10-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,15,17)/t13-,18?/m1/s1
InChIKeyZSSJHKJMGOEAFP-YJJYDOSJSA-N
XLogP2.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.15
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-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide?
The IUPAC name of (2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide (CID 45266381) is (2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide.
What is the SMILES notation for (2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide?
The canonical SMILES for (2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide is CCNC(=S)[C@]1(c2cccnc2)CCCCS1=O.
What is the InChIKey of (2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide?
The InChIKey is ZSSJHKJMGOEAFP-YJJYDOSJSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-2-15-12(17)13(7-3-4-9-18(13)16)11-6-5-8-14-10-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,15,17)/t13-,18?/m1/s1.
What are the key properties of (2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide?
(2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide has a molecular weight of 282.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide is sourced from PubChem (CID 45266381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).