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

C14H16N3OS2+ — CID 7067067

IUPAC3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione
SMILESS=C1SC[NH+](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/p+1
InChIKeyDDINDQCBKGHLFJ-UHFFFAOYSA-O
MW306.44 g/mol
LogP1.51
Rot. Bonds4

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

3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione (PubChem CID 7067067) has the molecular formula C14H16N3OS2+ and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione
PubChem CID7067067
Molecular FormulaC14H16N3OS2+
Molecular Weight306.44 g/mol
Exact Mass306.07
IUPAC Name3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione
SMILESS=C1SC[NH+](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/p+1
InChIKeyDDINDQCBKGHLFJ-UHFFFAOYSA-O
XLogP1.51
TPSA33.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-thiadiazinan-5-ium-2-thione?
The IUPAC name of 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione (CID 7067067) is 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione is S=C1SC[NH+](Cc2ccccn2)CN1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione?
The InChIKey is DDINDQCBKGHLFJ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione?
3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione has a molecular weight of 306.44 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione is sourced from PubChem (CID 7067067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).