N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine

C15H13FN2O2S — CID 81305887

IUPACN-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1cccc(F)c1NC1CCSc2ccccc21
InChIInChI=1S/C15H13FN2O2S/c16-11-5-3-6-13(18(19)20)15(11)17-12-8-9-21-14-7-2-1-4-10(12)14/h1-7,12,17H,8-9H2
InChIKeyIIFFBKGUWJNRMR-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.38
Rot. Bonds3

About N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine

N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 81305887) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID81305887
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC NameN-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=[N+]([O-])c1cccc(F)c1NC1CCSc2ccccc21
InChIInChI=1S/C15H13FN2O2S/c16-11-5-3-6-13(18(19)20)15(11)17-12-8-9-21-14-7-2-1-4-10(12)14/h1-7,12,17H,8-9H2
InChIKeyIIFFBKGUWJNRMR-UHFFFAOYSA-N
XLogP4.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.38
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'}

Analyze N-(2-fluoro-6-nitrophenyl)-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

Related Compounds

N-(2,3-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61075905
N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82862705
6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232229
N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62815698
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43773146
3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 81305960
N-(2-fluoro-6-nitrophenyl)oxepan-4-amine
CID 81310438
N-(2-chloro-6-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63541987
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-4-fluorobenzoic acid
CID 43728124
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 81305631
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 81305887) is N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine is O=[N+]([O-])c1cccc(F)c1NC1CCSc2ccccc21.
What is the InChIKey of N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is IIFFBKGUWJNRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c16-11-5-3-6-13(18(19)20)15(11)17-12-8-9-21-14-7-2-1-4-10(12)14/h1-7,12,17H,8-9H2.
What are the key properties of N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 304.35 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 81305887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).