[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

C18H18FN3S — CID 66651398

IUPAC[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESNCC1CCCc2cc(Sc3cc(F)cc4[nH]cnc34)ccc21
InChIInChI=1S/C18H18FN3S/c19-13-7-16-18(22-10-21-16)17(8-13)23-14-4-5-15-11(6-14)2-1-3-12(15)9-20/h4-8,10,12H,1-3,9,20H2,(H,21,22)
InChIKeyUBRYIJQEVVQUMA-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.23
Rot. Bonds3

About [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (PubChem CID 66651398) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.

Molecular Properties

Compound Name[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
PubChem CID66651398
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESNCC1CCCc2cc(Sc3cc(F)cc4[nH]cnc34)ccc21
InChIInChI=1S/C18H18FN3S/c19-13-7-16-18(22-10-21-16)17(8-13)23-14-4-5-15-11(6-14)2-1-3-12(15)9-20/h4-8,10,12H,1-3,9,20H2,(H,21,22)
InChIKeyUBRYIJQEVVQUMA-UHFFFAOYSA-N
XLogP4.23
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The IUPAC name of [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (CID 66651398) is [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.
What is the SMILES notation for [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The canonical SMILES for [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is NCC1CCCc2cc(Sc3cc(F)cc4[nH]cnc34)ccc21.
What is the InChIKey of [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The InChIKey is UBRYIJQEVVQUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c19-13-7-16-18(22-10-21-16)17(8-13)23-14-4-5-15-11(6-14)2-1-3-12(15)9-20/h4-8,10,12H,1-3,9,20H2,(H,21,22).
What are the key properties of [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
[6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine has a molecular weight of 327.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-fluoro-1H-benzimidazol-4-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is sourced from PubChem (CID 66651398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).