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

C20H24N2O3S2 — CID 23799862

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione
SMILESCOc1ccc(CN2CSC(=S)N(Cc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-23-17-7-4-15(5-8-17)11-21-13-22(20(26)27-14-21)12-16-6-9-18(24-2)19(10-16)25-3/h4-10H,11-14H2,1-3H3
InChIKeyGYMMXHLFVXSIRN-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.96
Rot. Bonds7

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

3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione (PubChem CID 23799862) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione
PubChem CID23799862
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione
SMILESCOc1ccc(CN2CSC(=S)N(Cc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-23-17-7-4-15(5-8-17)11-21-13-22(20(26)27-14-21)12-16-6-9-18(24-2)19(10-16)25-3/h4-10H,11-14H2,1-3H3
InChIKeyGYMMXHLFVXSIRN-UHFFFAOYSA-N
XLogP3.96
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclopentyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione
CID 23960929
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962
3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 4164982
1-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-(4-methoxyphenyl)piperidine
CID 174930098
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 3276658

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione (CID 23799862) is 3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione is COc1ccc(CN2CSC(=S)N(Cc3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione?
The InChIKey is GYMMXHLFVXSIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-23-17-7-4-15(5-8-17)11-21-13-22(20(26)27-14-21)12-16-6-9-18(24-2)19(10-16)25-3/h4-10H,11-14H2,1-3H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione?
3-[(3,4-dimethoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione has a molecular weight of 404.56 g/mol, XLogP of 3.96, 7 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-[(4-methoxyphenyl)methyl]-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 23799862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).