N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

C16H20FN3S — CID 43792502

IUPACN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1c(C(C)NC2CCSc3c(F)cccc32)cnn1C
InChIInChI=1S/C16H20FN3S/c1-10(13-9-18-20(3)11(13)2)19-15-7-8-21-16-12(15)5-4-6-14(16)17/h4-6,9-10,15,19H,7-8H2,1-3H3
InChIKeyCIFWFJCHJALHSP-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.76
Rot. Bonds3

About N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43792502) has the molecular formula C16H20FN3S and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43792502
Molecular FormulaC16H20FN3S
Molecular Weight305.42 g/mol
Exact Mass305.14
IUPAC NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1c(C(C)NC2CCSc3c(F)cccc32)cnn1C
InChIInChI=1S/C16H20FN3S/c1-10(13-9-18-20(3)11(13)2)19-15-7-8-21-16-12(15)5-4-6-14(16)17/h4-6,9-10,15,19H,7-8H2,1-3H3
InChIKeyCIFWFJCHJALHSP-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 43792502) is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is Cc1c(C(C)NC2CCSc3c(F)cccc32)cnn1C.
What is the InChIKey of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is CIFWFJCHJALHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3S/c1-10(13-9-18-20(3)11(13)2)19-15-7-8-21-16-12(15)5-4-6-14(16)17/h4-6,9-10,15,19H,7-8H2,1-3H3.
What are the key properties of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 305.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43792502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).