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

C16H16FNS — CID 62811074

IUPACN-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(NC2CCSc3ccccc32)ccc1F
InChIInChI=1S/C16H16FNS/c1-11-10-12(6-7-14(11)17)18-15-8-9-19-16-5-3-2-4-13(15)16/h2-7,10,15,18H,8-9H2,1H3
InChIKeyBLCVJGSSWRRUSV-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.78
Rot. Bonds2

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

N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 62811074) has the molecular formula C16H16FNS and a molecular weight of 273.38 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID62811074
Molecular FormulaC16H16FNS
Molecular Weight273.38 g/mol
Exact Mass273.10
IUPAC NameN-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(NC2CCSc3ccccc32)ccc1F
InChIInChI=1S/C16H16FNS/c1-11-10-12(6-7-14(11)17)18-15-8-9-19-16-5-3-2-4-13(15)16/h2-7,10,15,18H,8-9H2,1H3
InChIKeyBLCVJGSSWRRUSV-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 62811074) is N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is Cc1cc(NC2CCSc3ccccc32)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is BLCVJGSSWRRUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNS/c1-11-10-12(6-7-14(11)17)18-15-8-9-19-16-5-3-2-4-13(15)16/h2-7,10,15,18H,8-9H2,1H3.
What are the key properties of N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 273.38 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 62811074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).