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

C13H14FN3OS — CID 5162712

IUPAC4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccccc2F)C1C(=O)NC
InChIInChI=1S/C13H14FN3OS/c1-7-10(12(18)15-2)11(17-13(19)16-7)8-5-3-4-6-9(8)14/h3-6,10-11H,1H2,2H3,(H,15,18)(H2,16,17,19)
InChIKeyJMMQZHFQCBUDIX-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.22
Rot. Bonds2

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

4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 5162712) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID5162712
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccccc2F)C1C(=O)NC
InChIInChI=1S/C13H14FN3OS/c1-7-10(12(18)15-2)11(17-13(19)16-7)8-5-3-4-6-9(8)14/h3-6,10-11H,1H2,2H3,(H,15,18)(H2,16,17,19)
InChIKeyJMMQZHFQCBUDIX-UHFFFAOYSA-N
XLogP1.22
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.22
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)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of 4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 5162712) is 4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for 4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)NC(c2ccccc2F)C1C(=O)NC.
What is the InChIKey of 4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is JMMQZHFQCBUDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-7-10(12(18)15-2)11(17-13(19)16-7)8-5-3-4-6-9(8)14/h3-6,10-11H,1H2,2H3,(H,15,18)(H2,16,17,19).
What are the key properties of 4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-methyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 5162712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).