N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C13H18FNO2S — CID 43382133

IUPACN-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCCNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO2S/c1-2-3-7-15-12-6-8-18(16,17)13-5-4-10(14)9-11(12)13/h4-5,9,12,15H,2-3,6-8H2,1H3
InChIKeyLXXIJRKCNKYJEH-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.43
Rot. Bonds4

About N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43382133) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43382133
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC NameN-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCCCNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO2S/c1-2-3-7-15-12-6-8-18(16,17)13-5-4-10(14)9-11(12)13/h4-5,9,12,15H,2-3,6-8H2,1H3
InChIKeyLXXIJRKCNKYJEH-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43382133) is N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CCCCNC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is LXXIJRKCNKYJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-2-3-7-15-12-6-8-18(16,17)13-5-4-10(14)9-11(12)13/h4-5,9,12,15H,2-3,6-8H2,1H3.
What are the key properties of N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 271.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43382133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).