3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione

C14H15N3OS2 — CID 3242906

IUPAC3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
SMILESS=C1SCN(Cc2ccccn2)CN1Cc1ccco1
InChIInChI=1S/C14H15N3OS2/c19-14-17(9-13-5-3-7-18-13)10-16(11-20-14)8-12-4-1-2-6-15-12/h1-7H,8-11H2
InChIKeyDDINDQCBKGHLFJ-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.93
Rot. Bonds4

About 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione

3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione (PubChem CID 3242906) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
PubChem CID3242906
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
SMILESS=C1SCN(Cc2ccccn2)CN1Cc1ccco1
InChIInChI=1S/C14H15N3OS2/c19-14-17(9-13-5-3-7-18-13)10-16(11-20-14)8-12-4-1-2-6-15-12/h1-7H,8-11H2
InChIKeyDDINDQCBKGHLFJ-UHFFFAOYSA-N
XLogP2.93
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione (CID 3242906) is 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione is S=C1SCN(Cc2ccccn2)CN1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
The InChIKey is DDINDQCBKGHLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c19-14-17(9-13-5-3-7-18-13)10-16(11-20-14)8-12-4-1-2-6-15-12/h1-7H,8-11H2.
What are the key properties of 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione has a molecular weight of 305.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 3242906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).