5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

C19H25FN2O3S — CID 3749054

IUPAC5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCS(CCCC)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H25FN2O3S/c1-3-5-11-26(12-6-4-2)16-17(23)21-19(25)22(18(16)24)13-14-7-9-15(20)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H,21,23,25)
InChIKeyRMSFXWBCYKPLTO-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.45
Rot. Bonds8

About 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3749054) has the molecular formula C19H25FN2O3S and a molecular weight of 380.49 g/mol. Its IUPAC name is 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID3749054
Molecular FormulaC19H25FN2O3S
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCS(CCCC)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H25FN2O3S/c1-3-5-11-26(12-6-4-2)16-17(23)21-19(25)22(18(16)24)13-14-7-9-15(20)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H,21,23,25)
InChIKeyRMSFXWBCYKPLTO-UHFFFAOYSA-N
XLogP3.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 3749054) is 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCCS(CCCC)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is RMSFXWBCYKPLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3S/c1-3-5-11-26(12-6-4-2)16-17(23)21-19(25)22(18(16)24)13-14-7-9-15(20)10-8-14/h7-10H,3-6,11-13H2,1-2H3,(H,21,23,25).
What are the key properties of 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 380.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibutyl-λ4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3749054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).