8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C13H14FN3S — CID 63001031

IUPAC8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2NCc1cnc[nH]1
InChIInChI=1S/C13H14FN3S/c14-11-3-1-2-10-12(4-5-18-13(10)11)16-7-9-6-15-8-17-9/h1-3,6,8,12,16H,4-5,7H2,(H,15,17)
InChIKeyLNJWXWVIERWQQA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.88
Rot. Bonds3

About 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 63001031) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID63001031
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2NCc1cnc[nH]1
InChIInChI=1S/C13H14FN3S/c14-11-3-1-2-10-12(4-5-18-13(10)11)16-7-9-6-15-8-17-9/h1-3,6,8,12,16H,4-5,7H2,(H,15,17)
InChIKeyLNJWXWVIERWQQA-UHFFFAOYSA-N
XLogP2.88
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 63001031) is 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is Fc1cccc2c1SCCC2NCc1cnc[nH]1.
What is the InChIKey of 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is LNJWXWVIERWQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c14-11-3-1-2-10-12(4-5-18-13(10)11)16-7-9-6-15-8-17-9/h1-3,6,8,12,16H,4-5,7H2,(H,15,17).
What are the key properties of 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 263.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 63001031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).