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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Related Compounds

(5R)-2-(furan-2-ylmethyl)-10-(pyridin-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472155
3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione
CID 23790438
1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
CID 5098403
(3S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 25289818
(4S)-4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 51940683
1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 4746644
3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 557397
(3S)-N-(furan-2-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 94021658
[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 97187368
[1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 72840558
CID 7011703
CID 7011703
2-[1-(furan-2-ylmethyl)imidazol-2-yl]pyridine
CID 155919716

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).