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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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).