3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate

C11H14N2OS2 — CID 127025941

IUPAC3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCC(=O)CCSC(=S)NCc1cccnc1
InChIInChI=1S/C11H14N2OS2/c1-9(14)4-6-16-11(15)13-8-10-3-2-5-12-7-10/h2-3,5,7H,4,6,8H2,1H3,(H,13,15)
InChIKeyBQYBRBAFGDMLHI-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.17
Rot. Bonds5

About 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate

3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127025941) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127025941
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESCC(=O)CCSC(=S)NCc1cccnc1
InChIInChI=1S/C11H14N2OS2/c1-9(14)4-6-16-11(15)13-8-10-3-2-5-12-7-10/h2-3,5,7H,4,6,8H2,1H3,(H,13,15)
InChIKeyBQYBRBAFGDMLHI-UHFFFAOYSA-N
XLogP2.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127025941) is 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate is CC(=O)CCSC(=S)NCc1cccnc1.
What is the InChIKey of 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is BQYBRBAFGDMLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-9(14)4-6-16-11(15)13-8-10-3-2-5-12-7-10/h2-3,5,7H,4,6,8H2,1H3,(H,13,15).
What are the key properties of 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate?
3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 254.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127025941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).