1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine

C14H16FN3S — CID 82332151

IUPAC1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
SMILESC#CCn1c(C(N)CCSC)nc2cc(F)ccc21
InChIInChI=1S/C14H16FN3S/c1-3-7-18-13-5-4-10(15)9-12(13)17-14(18)11(16)6-8-19-2/h1,4-5,9,11H,6-8,16H2,2H3
InChIKeyMPUCARHMWPZOKK-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.56
Rot. Bonds5

About 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine

1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine (PubChem CID 82332151) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
PubChem CID82332151
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
SMILESC#CCn1c(C(N)CCSC)nc2cc(F)ccc21
InChIInChI=1S/C14H16FN3S/c1-3-7-18-13-5-4-10(15)9-12(13)17-14(18)11(16)6-8-19-2/h1,4-5,9,11H,6-8,16H2,2H3
InChIKeyMPUCARHMWPZOKK-UHFFFAOYSA-N
XLogP2.56
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 60784384
3-amino-3-(1-ethyl-5-fluorobenzimidazol-2-yl)propan-1-ol
CID 61230255
1-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 82333037
1-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 54919733
1-(1-benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine;dihydrochloride
CID 71755974
1-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 54920160
N-[2-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 82332273
1-(1-ethyl-6-fluorobenzimidazol-2-yl)butan-1-amine
CID 62377244
1-(5-fluoro-1-propylbenzimidazol-2-yl)-2-phenylethanamine
CID 82331998
1-(5-fluoro-1-methylbenzimidazol-2-yl)-3-methylsulfonylpropan-1-amine
CID 54919691
2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63960208
1-(5-bromo-1-cyclopropylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 54920295

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine (CID 82332151) is 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine is C#CCn1c(C(N)CCSC)nc2cc(F)ccc21.
What is the InChIKey of 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
The InChIKey is MPUCARHMWPZOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-3-7-18-13-5-4-10(15)9-12(13)17-14(18)11(16)6-8-19-2/h1,4-5,9,11H,6-8,16H2,2H3.
What are the key properties of 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine?
1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine has a molecular weight of 277.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-prop-2-ynylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 82332151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).