6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C17H18FNOS — CID 43230773

IUPAC6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1cccc(CNC2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C17H18FNOS/c1-20-14-4-2-3-12(9-14)11-19-16-7-8-21-17-6-5-13(18)10-15(16)17/h2-6,9-10,16,19H,7-8,11H2,1H3
InChIKeyKFSLGWJAJHZBEE-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.16
Rot. Bonds4

About 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43230773) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43230773
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1cccc(CNC2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C17H18FNOS/c1-20-14-4-2-3-12(9-14)11-19-16-7-8-21-17-6-5-13(18)10-15(16)17/h2-6,9-10,16,19H,7-8,11H2,1H3
InChIKeyKFSLGWJAJHZBEE-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43230773) is 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is COc1cccc(CNC2CCSc3ccc(F)cc32)c1.
What is the InChIKey of 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is KFSLGWJAJHZBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-20-14-4-2-3-12(9-14)11-19-16-7-8-21-17-6-5-13(18)10-15(16)17/h2-6,9-10,16,19H,7-8,11H2,1H3.
What are the key properties of 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 303.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43230773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).