5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H32N2O3S — CID 101170696

IUPAC5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCCCCCCCC1(O)C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C18H32N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-18(23)15(21)19(2)17(24)20(3)16(18)22/h23H,4-14H2,1-3H3
InChIKeyOYRKLPBVLQLZPW-UHFFFAOYSA-N
MW356.53 g/mol
LogP3.24
Rot. Bonds11

About 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 101170696) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID101170696
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Name5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCCCCCCCC1(O)C(=O)N(C)C(=S)N(C)C1=O
InChIInChI=1S/C18H32N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-18(23)15(21)19(2)17(24)20(3)16(18)22/h23H,4-14H2,1-3H3
InChIKeyOYRKLPBVLQLZPW-UHFFFAOYSA-N
XLogP3.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 101170696) is 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCCCCCCCCCC1(O)C(=O)N(C)C(=S)N(C)C1=O.
What is the InChIKey of 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OYRKLPBVLQLZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-18(23)15(21)19(2)17(24)20(3)16(18)22/h23H,4-14H2,1-3H3.
What are the key properties of 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 356.53 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 101170696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).