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

C14H20N2OS2 — CID 45266380

IUPAC(2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCCCNC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C14H20N2OS2/c1-2-8-16-13(18)14(7-3-4-10-19(14)17)12-6-5-9-15-11-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18)/t14-,19?/m1/s1
InChIKeyGLQFDRXYCROLOF-MJTSIZKDSA-N
MW296.46 g/mol
LogP2.54
Rot. Bonds4

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

(2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide (PubChem CID 45266380) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide
PubChem CID45266380
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name(2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCCCNC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C14H20N2OS2/c1-2-8-16-13(18)14(7-3-4-10-19(14)17)12-6-5-9-15-11-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18)/t14-,19?/m1/s1
InChIKeyGLQFDRXYCROLOF-MJTSIZKDSA-N
XLogP2.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.54
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)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide?
The IUPAC name of (2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide (CID 45266380) is (2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide.
What is the SMILES notation for (2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide?
The canonical SMILES for (2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide is CCCNC(=S)[C@]1(c2cccnc2)CCCCS1=O.
What is the InChIKey of (2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide?
The InChIKey is GLQFDRXYCROLOF-MJTSIZKDSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-2-8-16-13(18)14(7-3-4-10-19(14)17)12-6-5-9-15-11-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,16,18)/t14-,19?/m1/s1.
What are the key properties of (2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide?
(2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide has a molecular weight of 296.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide is sourced from PubChem (CID 45266380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).