1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione

C19H19N3O4S — CID 88967852

IUPAC1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c(=S)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C19H19N3O4S/c1-25-15-7-3-13(4-8-15)11-21-17(23)20-18(27)22(19(21)24)12-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,23,27)
InChIKeyLQOKTIPOIUHZRS-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.18
Rot. Bonds6

About 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione

1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione (PubChem CID 88967852) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
PubChem CID88967852
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c(=S)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C19H19N3O4S/c1-25-15-7-3-13(4-8-15)11-21-17(23)20-18(27)22(19(21)24)12-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,23,27)
InChIKeyLQOKTIPOIUHZRS-UHFFFAOYSA-N
XLogP2.18
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
3-[(4-methoxyphenyl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117209083
3-[(4-methoxyphenyl)methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 45030945
4-fluoro-3-[(4-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117209092
3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 2150405
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
3-amino-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 14007621
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4508139
7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 118498697
3-[(4-chlorophenyl)methyl]-6-methoxy-1H-benzimidazol-2-one
CID 117207544

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione (CID 88967852) is 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione is COc1ccc(Cn2c(=O)[nH]c(=S)n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The InChIKey is LQOKTIPOIUHZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-25-15-7-3-13(4-8-15)11-21-17(23)20-18(27)22(19(21)24)12-14-5-9-16(26-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,23,27).
What are the key properties of 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione has a molecular weight of 385.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-methoxyphenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 88967852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).