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

C16H12ClFN2S — CID 43778320

IUPAC2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClFN2S/c17-10-4-5-16-11(8-10)15(6-7-21-16)20-14-3-1-2-13(18)12(14)9-19/h1-5,8,15,20H,6-7H2
InChIKeyBPZFCBODNZLQEX-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.00
Rot. Bonds2

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

2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile (PubChem CID 43778320) 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]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile
PubChem CID43778320
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H12ClFN2S/c17-10-4-5-16-11(8-10)15(6-7-21-16)20-14-3-1-2-13(18)12(14)9-19/h1-5,8,15,20H,6-7H2
InChIKeyBPZFCBODNZLQEX-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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Related Compounds

6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43763363
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43773146
N-(2-bromo-3-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 103477914
6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232229
N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 81263430
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1H-indazol-7-amine
CID 43788137
N-(2,3-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61075905
6-chloro-N-(3-methylsulfanylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43757315
4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol
CID 64794262
N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62815698
N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63425801
N-(2,4-dichlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43758723

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile (CID 43778320) is 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile?
The InChIKey is BPZFCBODNZLQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c17-10-4-5-16-11(8-10)15(6-7-21-16)20-14-3-1-2-13(18)12(14)9-19/h1-5,8,15,20H,6-7H2.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile?
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-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]-6-fluorobenzonitrile is sourced from PubChem (CID 43778320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).