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

C12H18N2OS2 — CID 23848611

IUPAC3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
SMILESCC(C)(C)N1CN(Cc2ccco2)CSC1=S
InChIInChI=1S/C12H18N2OS2/c1-12(2,3)14-8-13(9-17-11(14)16)7-10-5-4-6-15-10/h4-6H,7-9H2,1-3H3
InChIKeyKIDAYUBMOXLRDR-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.13
Rot. Bonds2

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

3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione (PubChem CID 23848611) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
PubChem CID23848611
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
SMILESCC(C)(C)N1CN(Cc2ccco2)CSC1=S
InChIInChI=1S/C12H18N2OS2/c1-12(2,3)14-8-13(9-17-11(14)16)7-10-5-4-6-15-10/h4-6H,7-9H2,1-3H3
InChIKeyKIDAYUBMOXLRDR-UHFFFAOYSA-N
XLogP3.13
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.13
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
3-(furan-2-ylmethyl)-5-(2-phenylethyl)-1,3,5-thiadiazinane-2-thione
CID 23790438
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 557397
5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione
CID 754478
1-(furan-2-ylmethyl)piperidine;methanamine
CID 162741090
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188
1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 106671878
1-(furan-2-ylmethyl)-4-methylpiperazine;methanamine
CID 162740974
1-(furan-2-ylmethyl)-N,N-dimethylpiperidin-4-amine
CID 91664788
1-(furan-2-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine
CID 772071
2-amino-2-ethyl-1-[4-(furan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 79810335

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione (CID 23848611) is 3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione is CC(C)(C)N1CN(Cc2ccco2)CSC1=S.
What is the InChIKey of 3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
The InChIKey is KIDAYUBMOXLRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-12(2,3)14-8-13(9-17-11(14)16)7-10-5-4-6-15-10/h4-6H,7-9H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione has a molecular weight of 270.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 23848611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).