N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C16H14Br2FNS — CID 43773573

IUPACN-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Br)c(NC2CCSc3c(F)cccc32)c(Br)c1
InChIInChI=1S/C16H14Br2FNS/c1-9-7-11(17)15(12(18)8-9)20-14-5-6-21-16-10(14)3-2-4-13(16)19/h2-4,7-8,14,20H,5-6H2,1H3
InChIKeyRDMJLATVCUMSNO-UHFFFAOYSA-N
MW431.17 g/mol
LogP6.31
Rot. Bonds2

About N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43773573) has the molecular formula C16H14Br2FNS and a molecular weight of 431.17 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43773573
Molecular FormulaC16H14Br2FNS
Molecular Weight431.17 g/mol
Exact Mass428.92
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Br)c(NC2CCSc3c(F)cccc32)c(Br)c1
InChIInChI=1S/C16H14Br2FNS/c1-9-7-11(17)15(12(18)8-9)20-14-5-6-21-16-10(14)3-2-4-13(16)19/h2-4,7-8,14,20H,5-6H2,1H3
InChIKeyRDMJLATVCUMSNO-UHFFFAOYSA-N
XLogP6.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.17
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43126179
N-(3,5-difluorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43765030
N-(3-chloro-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43757422
N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43774949
N-(2,4-dichlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43758723
8-fluoro-N-thiophen-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 66352531
N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 113261603
N-(dicyclopropylmethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43768553
N-(2-ethoxyphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43758238
5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide
CID 25472037
8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113348557
8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115575511

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 43773573) is N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is Cc1cc(Br)c(NC2CCSc3c(F)cccc32)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RDMJLATVCUMSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2FNS/c1-9-7-11(17)15(12(18)8-9)20-14-5-6-21-16-10(14)3-2-4-13(16)19/h2-4,7-8,14,20H,5-6H2,1H3.
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 431.17 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43773573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).