2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide

C13H12F2N2O3S — CID 10403350

IUPAC2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide
SMILESCNC(=S)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H12F2N2O3S/c1-16-12(21)10-5-13(6-14,7-15)20-11-3-2-8(17(18)19)4-9(10)11/h2-5H,6-7H2,1H3,(H,16,21)
InChIKeyYHZOAJUGGHFNBD-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.60
Rot. Bonds4

About 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide

2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide (PubChem CID 10403350) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide.

Molecular Properties

Compound Name2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide
PubChem CID10403350
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide
SMILESCNC(=S)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H12F2N2O3S/c1-16-12(21)10-5-13(6-14,7-15)20-11-3-2-8(17(18)19)4-9(10)11/h2-5H,6-7H2,1H3,(H,16,21)
InChIKeyYHZOAJUGGHFNBD-UHFFFAOYSA-N
XLogP2.60
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide?
The IUPAC name of 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide (CID 10403350) is 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide.
What is the SMILES notation for 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide?
The canonical SMILES for 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide is CNC(=S)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide?
The InChIKey is YHZOAJUGGHFNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c1-16-12(21)10-5-13(6-14,7-15)20-11-3-2-8(17(18)19)4-9(10)11/h2-5H,6-7H2,1H3,(H,16,21).
What are the key properties of 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide?
2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide has a molecular weight of 314.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(fluoromethyl)-N-methyl-6-nitrochromene-4-carbothioamide is sourced from PubChem (CID 10403350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).