N-(4-fluoro-3-nitrophenyl)thian-4-amine

C11H13FN2O2S — CID 43719372

IUPACN-(4-fluoro-3-nitrophenyl)thian-4-amine
SMILESO=[N+]([O-])c1cc(NC2CCSCC2)ccc1F
InChIInChI=1S/C11H13FN2O2S/c12-10-2-1-9(7-11(10)14(15)16)13-8-3-5-17-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyFRSAXLLXZNFSJO-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.04
Rot. Bonds3

About N-(4-fluoro-3-nitrophenyl)thian-4-amine

N-(4-fluoro-3-nitrophenyl)thian-4-amine (PubChem CID 43719372) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)thian-4-amine.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)thian-4-amine
PubChem CID43719372
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC NameN-(4-fluoro-3-nitrophenyl)thian-4-amine
SMILESO=[N+]([O-])c1cc(NC2CCSCC2)ccc1F
InChIInChI=1S/C11H13FN2O2S/c12-10-2-1-9(7-11(10)14(15)16)13-8-3-5-17-6-4-8/h1-2,7-8,13H,3-6H2
InChIKeyFRSAXLLXZNFSJO-UHFFFAOYSA-N
XLogP3.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.04
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)thian-4-amine?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)thian-4-amine (CID 43719372) is N-(4-fluoro-3-nitrophenyl)thian-4-amine.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)thian-4-amine?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)thian-4-amine is O=[N+]([O-])c1cc(NC2CCSCC2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)thian-4-amine?
The InChIKey is FRSAXLLXZNFSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c12-10-2-1-9(7-11(10)14(15)16)13-8-3-5-17-6-4-8/h1-2,7-8,13H,3-6H2.
What are the key properties of N-(4-fluoro-3-nitrophenyl)thian-4-amine?
N-(4-fluoro-3-nitrophenyl)thian-4-amine has a molecular weight of 256.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)thian-4-amine is sourced from PubChem (CID 43719372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).