N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C16H15ClFNS — CID 43757422

IUPACN-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(NC2CCSc3c(F)cccc32)cc1Cl
InChIInChI=1S/C16H15ClFNS/c1-10-5-6-11(9-13(10)17)19-15-7-8-20-16-12(15)3-2-4-14(16)18/h2-6,9,15,19H,7-8H2,1H3
InChIKeyIFNOMQNPTWEALA-UHFFFAOYSA-N
MW307.82 g/mol
LogP5.44
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43757422) has the molecular formula C16H15ClFNS and a molecular weight of 307.82 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43757422
Molecular FormulaC16H15ClFNS
Molecular Weight307.82 g/mol
Exact Mass307.06
IUPAC NameN-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(NC2CCSc3c(F)cccc32)cc1Cl
InChIInChI=1S/C16H15ClFNS/c1-10-5-6-11(9-13(10)17)19-15-7-8-20-16-12(15)3-2-4-14(16)18/h2-6,9,15,19H,7-8H2,1H3
InChIKeyIFNOMQNPTWEALA-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.82
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-difluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43765030
N-(2,4-dichlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43758723
N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43774949
8-fluoro-N-thiophen-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 66352531
N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43773573
1-ethyl-5-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]pyridin-2-one
CID 60943537
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113348557
8-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232589
4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 64912576
2,3-dichloro-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide
CID 25487523
N-(dicyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43768553

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 43757422) is N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is Cc1ccc(NC2CCSc3c(F)cccc32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is IFNOMQNPTWEALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNS/c1-10-5-6-11(9-13(10)17)19-15-7-8-20-16-12(15)3-2-4-14(16)18/h2-6,9,15,19H,7-8H2,1H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 307.82 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43757422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).