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

C16H18N2OS2 — CID 23790438

IUPAC3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione
SMILESS=C1SCN(CCc2ccccc2)CN1Cc1ccco1
InChIInChI=1S/C16H18N2OS2/c20-16-18(11-15-7-4-10-19-15)12-17(13-21-16)9-8-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2
InChIKeyOJFUHNDGASHGJJ-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.57
Rot. Bonds5

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

3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione (PubChem CID 23790438) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione
PubChem CID23790438
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione
SMILESS=C1SCN(CCc2ccccc2)CN1Cc1ccco1
InChIInChI=1S/C16H18N2OS2/c20-16-18(11-15-7-4-10-19-15)12-17(13-21-16)9-8-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2
InChIKeyOJFUHNDGASHGJJ-UHFFFAOYSA-N
XLogP3.57
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
CID 23760892
1-(furan-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 740969
3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
CID 23848611
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione
CID 754478
(6R)-8-(furan-2-ylmethyl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96580176
3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione
CID 7067067
2-benzyl-1-(furan-2-ylmethyl)-4,5-dihydroimidazole
CID 15046883
3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 557397
1-(furan-2-ylmethyl)-2,3-dihydroindole
CID 14884168
4-(furan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113106387
N-(furan-2-ylmethyl)-1-(3-phenylpropyl)piperidin-3-amine
CID 45222723

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione (CID 23790438) is 3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione is S=C1SCN(CCc2ccccc2)CN1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione?
The InChIKey is OJFUHNDGASHGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c20-16-18(11-15-7-4-10-19-15)12-17(13-21-16)9-8-14-5-2-1-3-6-14/h1-7,10H,8-9,11-13H2.
What are the key properties of 3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione?
3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione has a molecular weight of 318.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 23790438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).