(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H20N2O2S — CID 2200485

IUPAC(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC[C@@H]1C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C16H20N2O2S/c1-4-5-6-13-14(19)17-16(21)18(15(13)20)12-8-7-10(2)11(3)9-12/h7-9,13H,4-6H2,1-3H3,(H,17,19,21)/t13-/m1/s1
InChIKeyQOGCQGCLCRCTLE-CYBMUJFWSA-N
MW304.42 g/mol
LogP2.86
Rot. Bonds4

About (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2200485) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2200485
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC[C@@H]1C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C16H20N2O2S/c1-4-5-6-13-14(19)17-16(21)18(15(13)20)12-8-7-10(2)11(3)9-12/h7-9,13H,4-6H2,1-3H3,(H,17,19,21)/t13-/m1/s1
InChIKeyQOGCQGCLCRCTLE-CYBMUJFWSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2200485) is (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCC[C@@H]1C(=O)NC(=S)N(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QOGCQGCLCRCTLE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-5-6-13-14(19)17-16(21)18(15(13)20)12-8-7-10(2)11(3)9-12/h7-9,13H,4-6H2,1-3H3,(H,17,19,21)/t13-/m1/s1.
What are the key properties of (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 304.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2200485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).