4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide

C12H12FN3OS — CID 4572063

IUPAC4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccccc2F)C1C(N)=O
InChIInChI=1S/C12H12FN3OS/c1-6-9(11(14)17)10(16-12(18)15-6)7-4-2-3-5-8(7)13/h2-5,9-10H,1H2,(H2,14,17)(H2,15,16,18)
InChIKeyURNNVEVNNYQOFK-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.96
Rot. Bonds2

About 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide

4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 4572063) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID4572063
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccccc2F)C1C(N)=O
InChIInChI=1S/C12H12FN3OS/c1-6-9(11(14)17)10(16-12(18)15-6)7-4-2-3-5-8(7)13/h2-5,9-10H,1H2,(H2,14,17)(H2,15,16,18)
InChIKeyURNNVEVNNYQOFK-UHFFFAOYSA-N
XLogP0.96
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 4572063) is 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)NC(c2ccccc2F)C1C(N)=O.
What is the InChIKey of 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is URNNVEVNNYQOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-6-9(11(14)17)10(16-12(18)15-6)7-4-2-3-5-8(7)13/h2-5,9-10H,1H2,(H2,14,17)(H2,15,16,18).
What are the key properties of 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 265.31 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 4572063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).