3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione

C10H8FN3O2S — CID 70999041

IUPAC3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESO=c1[nH]c(=S)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C10H8FN3O2S/c11-7-3-1-6(2-4-7)5-14-9(15)12-8(17)13-10(14)16/h1-4H,5H2,(H2,12,13,15,16,17)
InChIKeyQULZKEHTEFSIGN-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.78
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione

3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione (PubChem CID 70999041) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
PubChem CID70999041
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESO=c1[nH]c(=S)[nH]c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C10H8FN3O2S/c11-7-3-1-6(2-4-7)5-14-9(15)12-8(17)13-10(14)16/h1-4H,5H2,(H2,12,13,15,16,17)
InChIKeyQULZKEHTEFSIGN-UHFFFAOYSA-N
XLogP0.78
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
1-Benzyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2367271
2-Butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 25125799
2-Ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 70696508
Biuret, 1-benzyl-
CID 48367
N-benzylpiperidine-1-carboxamide
CID 2987569
1-Benzyl-1,3-diazinan-2-one
CID 13404971
1-Benzyl-2-thio-5,6-dihydrouracil
CID 823208
4-Fluorobenzylurea
CID 2737289
US20240010639, Example 13
CID 171034313
N-[(allylamino)carbonyl]benzenecarbothioamide
CID 2215601
[(2-Fluorophenyl)methyl]urea
CID 1471973

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione (CID 70999041) is 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione is O=c1[nH]c(=S)[nH]c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The InChIKey is QULZKEHTEFSIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c11-7-3-1-6(2-4-7)5-14-9(15)12-8(17)13-10(14)16/h1-4H,5H2,(H2,12,13,15,16,17).
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione has a molecular weight of 253.26 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-sulfanylidene-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 70999041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).