1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H20N2O2S — CID 2798623

IUPAC1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)CC(=O)N(c3ccc(C)c(C)c3)C2=S)cc1C
InChIInChI=1S/C20H20N2O2S/c1-12-5-7-16(9-14(12)3)21-18(23)11-19(24)22(20(21)25)17-8-6-13(2)15(4)10-17/h5-10H,11H2,1-4H3
InChIKeyANOMUVDWGJRAIN-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.98
Rot. Bonds2

About 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2798623) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2798623
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)CC(=O)N(c3ccc(C)c(C)c3)C2=S)cc1C
InChIInChI=1S/C20H20N2O2S/c1-12-5-7-16(9-14(12)3)21-18(23)11-19(24)22(20(21)25)17-8-6-13(2)15(4)10-17/h5-10H,11H2,1-4H3
InChIKeyANOMUVDWGJRAIN-UHFFFAOYSA-N
XLogP3.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2798623) is 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)CC(=O)N(c3ccc(C)c(C)c3)C2=S)cc1C.
What is the InChIKey of 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ANOMUVDWGJRAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-12-5-7-16(9-14(12)3)21-18(23)11-19(24)22(20(21)25)17-8-6-13(2)15(4)10-17/h5-10H,11H2,1-4H3.
What are the key properties of 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 352.46 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2798623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).