N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine

C15H13ClFNS — CID 43150475

IUPACN-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(NC2CCSc3ccccc32)c(Cl)c1
InChIInChI=1S/C15H13ClFNS/c16-12-9-10(17)5-6-14(12)18-13-7-8-19-15-4-2-1-3-11(13)15/h1-6,9,13,18H,7-8H2
InChIKeySZXCLMYOJNPDMM-UHFFFAOYSA-N
MW293.79 g/mol
LogP5.13
Rot. Bonds2

About N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine

N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43150475) has the molecular formula C15H13ClFNS and a molecular weight of 293.79 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43150475
Molecular FormulaC15H13ClFNS
Molecular Weight293.79 g/mol
Exact Mass293.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(NC2CCSc3ccccc32)c(Cl)c1
InChIInChI=1S/C15H13ClFNS/c16-12-9-10(17)5-6-14(12)18-13-7-8-19-15-4-2-1-3-11(13)15/h1-6,9,13,18H,7-8H2
InChIKeySZXCLMYOJNPDMM-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43150475) is N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine is Fc1ccc(NC2CCSc3ccccc32)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is SZXCLMYOJNPDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNS/c16-12-9-10(17)5-6-14(12)18-13-7-8-19-15-4-2-1-3-11(13)15/h1-6,9,13,18H,7-8H2.
What are the key properties of N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 293.79 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43150475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).