8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine

C14H16FN3S — CID 60701951

IUPAC8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2NCCn1ccnc1
InChIInChI=1S/C14H16FN3S/c15-12-3-1-2-11-13(4-9-19-14(11)12)17-6-8-18-7-5-16-10-18/h1-3,5,7,10,13,17H,4,6,8-9H2
InChIKeyDRAVZHRNFHPSQO-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.85
Rot. Bonds4

About 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine

8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 60701951) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID60701951
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2NCCn1ccnc1
InChIInChI=1S/C14H16FN3S/c15-12-3-1-2-11-13(4-9-19-14(11)12)17-6-8-18-7-5-16-10-18/h1-3,5,7,10,13,17H,4,6,8-9H2
InChIKeyDRAVZHRNFHPSQO-UHFFFAOYSA-N
XLogP2.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-inden-1-amine
CID 81300652
(4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 124699987
8-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63242211
8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113348557
4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 64912576
8-fluoro-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43758296
(1R)-4-bromo-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1H-inden-1-amine
CID 97109946
8-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232589
8-fluoro-N-[2-(oxolan-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 104538069
8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 63001031
8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115575511
8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 115894039

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 60701951) is 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine is Fc1cccc2c1SCCC2NCCn1ccnc1.
What is the InChIKey of 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is DRAVZHRNFHPSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c15-12-3-1-2-11-13(4-9-19-14(11)12)17-6-8-18-7-5-16-10-18/h1-3,5,7,10,13,17H,4,6,8-9H2.
What are the key properties of 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 277.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 60701951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).