3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

C14H19F2NS — CID 105356732

IUPAC3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2c(F)ccc(F)c2CSC1CC
InChIInChI=1S/C14H19F2NS/c1-3-7-17-14-12(4-2)18-8-9-10(15)5-6-11(16)13(9)14/h5-6,12,14,17H,3-4,7-8H2,1-2H3
InChIKeySRNVJYQABQHOBX-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.03
Rot. Bonds4

About 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356732) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356732
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2c(F)ccc(F)c2CSC1CC
InChIInChI=1S/C14H19F2NS/c1-3-7-17-14-12(4-2)18-8-9-10(15)5-6-11(16)13(9)14/h5-6,12,14,17H,3-4,7-8H2,1-2H3
InChIKeySRNVJYQABQHOBX-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356651
5-chloro-3-ethyl-8-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 103052110
8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102621993
8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356740
3-ethyl-8-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356722
6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733
8-chloro-3-ethyl-7-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356660
5-fluoro-8-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105376430
2-ethyl-5-fluoro-N-propyl-2,3-dihydro-1-benzothiophen-3-amine
CID 64662839
5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888876
N,3-diethyl-8-fluoro-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880088
8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886388

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356732) is 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1c2c(F)ccc(F)c2CSC1CC.
What is the InChIKey of 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is SRNVJYQABQHOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-3-7-17-14-12(4-2)18-8-9-10(15)5-6-11(16)13(9)14/h5-6,12,14,17H,3-4,7-8H2,1-2H3.
What are the key properties of 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 271.38 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).