2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile

C16H12ClFN2S — CID 82682803

IUPAC2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClFN2S/c17-11-1-4-16-13(8-11)15(5-6-21-16)20-14-3-2-12(18)7-10(14)9-19/h1-4,7-8,15,20H,5-6H2
InChIKeyNMAPWPQJPFFQIN-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.00
Rot. Bonds2

About 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile

2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile (PubChem CID 82682803) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile
PubChem CID82682803
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClFN2S/c17-11-1-4-16-13(8-11)15(5-6-21-16)20-14-3-2-12(18)7-10(14)9-19/h1-4,7-8,15,20H,5-6H2
InChIKeyNMAPWPQJPFFQIN-UHFFFAOYSA-N
XLogP5.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile (CID 82682803) is 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile?
The InChIKey is NMAPWPQJPFFQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c17-11-1-4-16-13(8-11)15(5-6-21-16)20-14-3-2-12(18)7-10(14)9-19/h1-4,7-8,15,20H,5-6H2.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile?
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile has a molecular weight of 318.80 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 82682803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).