N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine

C13H14FN3S — CID 43776685

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
SMILESCn1cc(NC2CCSc3c(F)cccc32)cn1
InChIInChI=1S/C13H14FN3S/c1-17-8-9(7-15-17)16-12-5-6-18-13-10(12)3-2-4-11(13)14/h2-4,7-8,12,16H,5-6H2,1H3
InChIKeyIOVMQKFNPCEUTC-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.21
Rot. Bonds2

About N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine (PubChem CID 43776685) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
PubChem CID43776685
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
SMILESCn1cc(NC2CCSc3c(F)cccc32)cn1
InChIInChI=1S/C13H14FN3S/c1-17-8-9(7-15-17)16-12-5-6-18-13-10(12)3-2-4-11(13)14/h2-4,7-8,12,16H,5-6H2,1H3
InChIKeyIOVMQKFNPCEUTC-UHFFFAOYSA-N
XLogP3.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine (CID 43776685) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine is Cn1cc(NC2CCSc3c(F)cccc32)cn1.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine?
The InChIKey is IOVMQKFNPCEUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c1-17-8-9(7-15-17)16-12-5-6-18-13-10(12)3-2-4-11(13)14/h2-4,7-8,12,16H,5-6H2,1H3.
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine?
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine has a molecular weight of 263.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine is sourced from PubChem (CID 43776685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).