5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

C13H18FNS — CID 105376430

IUPAC5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1CSCc2c(C)ccc(F)c21
InChIInChI=1S/C13H18FNS/c1-3-6-15-12-8-16-7-10-9(2)4-5-11(14)13(10)12/h4-5,12,15H,3,6-8H2,1-2H3
InChIKeyUZGVGRVXURAYBF-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.42
Rot. Bonds3

About 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105376430) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105376430
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1CSCc2c(C)ccc(F)c21
InChIInChI=1S/C13H18FNS/c1-3-6-15-12-8-16-7-10-9(2)4-5-11(14)13(10)12/h4-5,12,15H,3,6-8H2,1-2H3
InChIKeyUZGVGRVXURAYBF-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-N,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 105376439
6-bromo-8-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886401
8-chloro-6-fluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887495
(5R)-6-fluoro-9-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 105376442
3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356732
9-fluoro-6-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64855372
4-[(2,5-difluorophenyl)methyl]-N-propylthiolan-3-amine
CID 83195690
1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79732480
N-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophen-3-amine
CID 43539577
3-(2,6-difluorophenyl)-2,2-diethyl-N-propylcyclobutan-1-amine
CID 81421409
6-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887708
(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 105376420

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105376430) is 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1CSCc2c(C)ccc(F)c21.
What is the InChIKey of 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is UZGVGRVXURAYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c1-3-6-15-12-8-16-7-10-9(2)4-5-11(14)13(10)12/h4-5,12,15H,3,6-8H2,1-2H3.
What are the key properties of 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 239.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105376430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).