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

C14H20N2OS2 — CID 45266379

IUPAC(2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCC(C)NC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C14H20N2OS2/c1-11(2)16-13(18)14(7-3-4-9-19(14)17)12-6-5-8-15-10-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,16,18)/t14-,19?/m1/s1
InChIKeyYGUKHPCZRXRPIJ-MJTSIZKDSA-N
MW296.46 g/mol
LogP2.53
Rot. Bonds3

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

(2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide (PubChem CID 45266379) has the molecular formula C14H20N2OS2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide
PubChem CID45266379
Molecular FormulaC14H20N2OS2
Molecular Weight296.46 g/mol
Exact Mass296.10
IUPAC Name(2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCC(C)NC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C14H20N2OS2/c1-11(2)16-13(18)14(7-3-4-9-19(14)17)12-6-5-8-15-10-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,16,18)/t14-,19?/m1/s1
InChIKeyYGUKHPCZRXRPIJ-MJTSIZKDSA-N
XLogP2.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.53
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-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide?
The IUPAC name of (2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide (CID 45266379) is (2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide.
What is the SMILES notation for (2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide?
The canonical SMILES for (2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide is CC(C)NC(=S)[C@]1(c2cccnc2)CCCCS1=O.
What is the InChIKey of (2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide?
The InChIKey is YGUKHPCZRXRPIJ-MJTSIZKDSA-N. The full InChI is InChI=1S/C14H20N2OS2/c1-11(2)16-13(18)14(7-3-4-9-19(14)17)12-6-5-8-15-10-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,16,18)/t14-,19?/m1/s1.
What are the key properties of (2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide?
(2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide has a molecular weight of 296.46 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-oxo-N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide is sourced from PubChem (CID 45266379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).