3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione

C17H20N2O3S2 — CID 23760892

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
SMILESCOc1ccc(CN2CN(Cc3ccco3)CSC2=S)cc1OC
InChIInChI=1S/C17H20N2O3S2/c1-20-15-6-5-13(8-16(15)21-2)9-19-11-18(12-24-17(19)23)10-14-4-3-7-22-14/h3-8H,9-12H2,1-2H3
InChIKeyZJBNQXVEMKXJCW-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.55
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione

3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione (PubChem CID 23760892) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
PubChem CID23760892
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione
SMILESCOc1ccc(CN2CN(Cc3ccco3)CSC2=S)cc1OC
InChIInChI=1S/C17H20N2O3S2/c1-20-15-6-5-13(8-16(15)21-2)9-19-11-18(12-24-17(19)23)10-14-4-3-7-22-14/h3-8H,9-12H2,1-2H3
InChIKeyZJBNQXVEMKXJCW-UHFFFAOYSA-N
XLogP3.55
TPSA38.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione (CID 23760892) is 3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione is COc1ccc(CN2CN(Cc3ccco3)CSC2=S)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
The InChIKey is ZJBNQXVEMKXJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-20-15-6-5-13(8-16(15)21-2)9-19-11-18(12-24-17(19)23)10-14-4-3-7-22-14/h3-8H,9-12H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione?
3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione has a molecular weight of 364.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-(furan-2-ylmethyl)-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 23760892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).