bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate

C28H34Cl2N6O5S2 — CID 137321522

IUPACbis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate
SMILESCCN(CC)C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.CCN(CC)C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.O
InChIInChI=1S/2C14H16ClN3O2S.H2O/c2*1-3-17(4-2)11-12(19)16-14(21)18(13(11)20)10-7-5-9(15)6-8-10;/h2*5-8,11H,3-4H2,1-2H3,(H,16,19,21);1H2
InChIKeyDZHQZYIENJZDNH-UHFFFAOYSA-N
MW669.66 g/mol
LogP2.77
Rot. Bonds8

About bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate

bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate (PubChem CID 137321522) has the molecular formula C28H34Cl2N6O5S2 and a molecular weight of 669.66 g/mol. Its IUPAC name is bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate.

Molecular Properties

Compound Namebis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate
PubChem CID137321522
Molecular FormulaC28H34Cl2N6O5S2
Molecular Weight669.66 g/mol
Exact Mass668.14
IUPAC Namebis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate
SMILESCCN(CC)C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.CCN(CC)C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.O
InChIInChI=1S/2C14H16ClN3O2S.H2O/c2*1-3-17(4-2)11-12(19)16-14(21)18(13(11)20)10-7-5-9(15)6-8-10;/h2*5-8,11H,3-4H2,1-2H3,(H,16,19,21);1H2
InChIKeyDZHQZYIENJZDNH-UHFFFAOYSA-N
XLogP2.77
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.66
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate?
The IUPAC name of bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate (CID 137321522) is bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate.
What is the SMILES notation for bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate?
The canonical SMILES for bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate is CCN(CC)C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.CCN(CC)C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.O.
What is the InChIKey of bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate?
The InChIKey is DZHQZYIENJZDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16ClN3O2S.H2O/c2*1-3-17(4-2)11-12(19)16-14(21)18(13(11)20)10-7-5-9(15)6-8-10;/h2*5-8,11H,3-4H2,1-2H3,(H,16,19,21);1H2.
What are the key properties of bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate?
bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate has a molecular weight of 669.66 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-chlorophenyl)-5-(diethylamino)-2-sulfanylidene-1,3-diazinane-4,6-dione);hydrate is sourced from PubChem (CID 137321522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).