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

C15H22N2OS2 — CID 45266372

IUPAC(2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCCCCNC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C15H22N2OS2/c1-2-3-10-17-14(19)15(8-4-5-11-20(15)18)13-7-6-9-16-12-13/h6-7,9,12H,2-5,8,10-11H2,1H3,(H,17,19)/t15-,20?/m1/s1
InChIKeyBKPFCVLJBWKMPS-IWPPFLRJSA-N
MW310.49 g/mol
LogP2.93
Rot. Bonds5

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

(2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide (PubChem CID 45266372) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is (2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
PubChem CID45266372
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC Name(2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCCCCNC(=S)[C@]1(c2cccnc2)CCCCS1=O
InChIInChI=1S/C15H22N2OS2/c1-2-3-10-17-14(19)15(8-4-5-11-20(15)18)13-7-6-9-16-12-13/h6-7,9,12H,2-5,8,10-11H2,1H3,(H,17,19)/t15-,20?/m1/s1
InChIKeyBKPFCVLJBWKMPS-IWPPFLRJSA-N
XLogP2.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide?
The IUPAC name of (2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide (CID 45266372) is (2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide.
What is the SMILES notation for (2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide?
The canonical SMILES for (2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide is CCCCNC(=S)[C@]1(c2cccnc2)CCCCS1=O.
What is the InChIKey of (2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide?
The InChIKey is BKPFCVLJBWKMPS-IWPPFLRJSA-N. The full InChI is InChI=1S/C15H22N2OS2/c1-2-3-10-17-14(19)15(8-4-5-11-20(15)18)13-7-6-9-16-12-13/h6-7,9,12H,2-5,8,10-11H2,1H3,(H,17,19)/t15-,20?/m1/s1.
What are the key properties of (2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide?
(2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide has a molecular weight of 310.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide is sourced from PubChem (CID 45266372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).