5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

C12H15F2NS — CID 43539579

IUPAC5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)NC1CCSc2c(F)ccc(F)c21
InChIInChI=1S/C12H15F2NS/c1-7(2)15-10-5-6-16-12-9(14)4-3-8(13)11(10)12/h3-4,7,10,15H,5-6H2,1-2H3
InChIKeyPOHIDEJYGQGRSV-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.50
Rot. Bonds2

About 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43539579) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43539579
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC Name5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)NC1CCSc2c(F)ccc(F)c21
InChIInChI=1S/C12H15F2NS/c1-7(2)15-10-5-6-16-12-9(14)4-3-8(13)11(10)12/h3-4,7,10,15H,5-6H2,1-2H3
InChIKeyPOHIDEJYGQGRSV-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (CID 43539579) is 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is CC(C)NC1CCSc2c(F)ccc(F)c21.
What is the InChIKey of 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is POHIDEJYGQGRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c1-7(2)15-10-5-6-16-12-9(14)4-3-8(13)11(10)12/h3-4,7,10,15H,5-6H2,1-2H3.
What are the key properties of 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 243.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43539579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).