1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine

C17H18FN3S — CID 163257354

IUPAC1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCc1ccc(-c2ccc(F)cc2CNCc2nccn2C)s1
InChIInChI=1S/C17H18FN3S/c1-12-3-6-16(22-12)15-5-4-14(18)9-13(15)10-19-11-17-20-7-8-21(17)2/h3-9,19H,10-11H2,1-2H3
InChIKeyNTODXNVEVNENEP-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.89
Rot. Bonds5

About 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine

1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 163257354) has the molecular formula C17H18FN3S and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID163257354
Molecular FormulaC17H18FN3S
Molecular Weight315.42 g/mol
Exact Mass315.12
IUPAC Name1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCc1ccc(-c2ccc(F)cc2CNCc2nccn2C)s1
InChIInChI=1S/C17H18FN3S/c1-12-3-6-16(22-12)15-5-4-14(18)9-13(15)10-19-11-17-20-7-8-21(17)2/h3-9,19H,10-11H2,1-2H3
InChIKeyNTODXNVEVNENEP-UHFFFAOYSA-N
XLogP3.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine (CID 163257354) is 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine is Cc1ccc(-c2ccc(F)cc2CNCc2nccn2C)s1.
What is the InChIKey of 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is NTODXNVEVNENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3S/c1-12-3-6-16(22-12)15-5-4-14(18)9-13(15)10-19-11-17-20-7-8-21(17)2/h3-9,19H,10-11H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine?
1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 315.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 163257354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).