N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine

C9H15FN2S — CID 145140680

IUPACN-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine
SMILESCC1=CC(F)=C(C)C(N(C)S)C1N
InChIInChI=1S/C9H15FN2S/c1-5-4-7(10)6(2)9(8(5)11)12(3)13/h4,8-9,13H,11H2,1-3H3
InChIKeyLLIYEGBXVRYIJD-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.66
Rot. Bonds1

About N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine

N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine (PubChem CID 145140680) has the molecular formula C9H15FN2S and a molecular weight of 202.30 g/mol. Its IUPAC name is N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine.

Molecular Properties

Compound NameN-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine
PubChem CID145140680
Molecular FormulaC9H15FN2S
Molecular Weight202.30 g/mol
Exact Mass202.09
IUPAC NameN-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine
SMILESCC1=CC(F)=C(C)C(N(C)S)C1N
InChIInChI=1S/C9H15FN2S/c1-5-4-7(10)6(2)9(8(5)11)12(3)13/h4,8-9,13H,11H2,1-3H3
InChIKeyLLIYEGBXVRYIJD-UHFFFAOYSA-N
XLogP1.66
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine?
The IUPAC name of N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine (CID 145140680) is N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine.
What is the SMILES notation for N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine?
The canonical SMILES for N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine is CC1=CC(F)=C(C)C(N(C)S)C1N.
What is the InChIKey of N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine?
The InChIKey is LLIYEGBXVRYIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2S/c1-5-4-7(10)6(2)9(8(5)11)12(3)13/h4,8-9,13H,11H2,1-3H3.
What are the key properties of N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine?
N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine has a molecular weight of 202.30 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-3-fluoro-2,5-dimethylcyclohexa-2,4-dien-1-yl)-N-methylthiohydroxylamine is sourced from PubChem (CID 145140680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).