N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine

C17H24FN3S — CID 131888894

IUPACN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine
SMILESCc1ncn(CCNC(C)CCSc2ccc(F)cc2)c1C
InChIInChI=1S/C17H24FN3S/c1-13(8-11-22-17-6-4-16(18)5-7-17)19-9-10-21-12-20-14(2)15(21)3/h4-7,12-13,19H,8-11H2,1-3H3
InChIKeyKLVLCEZSWXERHB-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.80
Rot. Bonds8

About N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine

N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine (PubChem CID 131888894) has the molecular formula C17H24FN3S and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine
PubChem CID131888894
Molecular FormulaC17H24FN3S
Molecular Weight321.47 g/mol
Exact Mass321.17
IUPAC NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine
SMILESCc1ncn(CCNC(C)CCSc2ccc(F)cc2)c1C
InChIInChI=1S/C17H24FN3S/c1-13(8-11-22-17-6-4-16(18)5-7-17)19-9-10-21-12-20-14(2)15(21)3/h4-7,12-13,19H,8-11H2,1-3H3
InChIKeyKLVLCEZSWXERHB-UHFFFAOYSA-N
XLogP3.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine?
The IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine (CID 131888894) is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine.
What is the SMILES notation for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine?
The canonical SMILES for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine is Cc1ncn(CCNC(C)CCSc2ccc(F)cc2)c1C.
What is the InChIKey of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine?
The InChIKey is KLVLCEZSWXERHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3S/c1-13(8-11-22-17-6-4-16(18)5-7-17)19-9-10-21-12-20-14(2)15(21)3/h4-7,12-13,19H,8-11H2,1-3H3.
What are the key properties of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine?
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine has a molecular weight of 321.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-(4-fluorophenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 131888894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).