1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine

C12H14FN3S — CID 66085801

IUPAC1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(CSc2ccccc2F)[nH]1
InChIInChI=1S/C12H14FN3S/c1-14-6-9-7-15-12(16-9)8-17-11-5-3-2-4-10(11)13/h2-5,7,14H,6,8H2,1H3,(H,15,16)
InChIKeyXZFJRQIXZPURTN-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.56
Rot. Bonds5

About 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine

1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine (PubChem CID 66085801) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine
PubChem CID66085801
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(CSc2ccccc2F)[nH]1
InChIInChI=1S/C12H14FN3S/c1-14-6-9-7-15-12(16-9)8-17-11-5-3-2-4-10(11)13/h2-5,7,14H,6,8H2,1H3,(H,15,16)
InChIKeyXZFJRQIXZPURTN-UHFFFAOYSA-N
XLogP2.56
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine (CID 66085801) is 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine is CNCc1cnc(CSc2ccccc2F)[nH]1.
What is the InChIKey of 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine?
The InChIKey is XZFJRQIXZPURTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-14-6-9-7-15-12(16-9)8-17-11-5-3-2-4-10(11)13/h2-5,7,14H,6,8H2,1H3,(H,15,16).
What are the key properties of 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine?
1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine has a molecular weight of 251.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 66085801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).