6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine

C12H14FN3S — CID 106430091

IUPAC6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine
SMILESC=CCSCCNc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C12H14FN3S/c1-2-6-17-7-5-14-12-15-10-4-3-9(13)8-11(10)16-12/h2-4,8H,1,5-7H2,(H2,14,15,16)
InChIKeyFWYPIEQEADOHJC-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.03
Rot. Bonds6

About 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine

6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine (PubChem CID 106430091) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine
PubChem CID106430091
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine
SMILESC=CCSCCNc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C12H14FN3S/c1-2-6-17-7-5-14-12-15-10-4-3-9(13)8-11(10)16-12/h2-4,8H,1,5-7H2,(H2,14,15,16)
InChIKeyFWYPIEQEADOHJC-UHFFFAOYSA-N
XLogP3.03
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-(3-methylsulfanylpropyl)-1H-benzimidazol-2-amine
CID 103294952
N-(6-fluoro-1H-benzimidazol-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 103294650
N-decyl-6-fluoro-1H-benzimidazol-2-amine
CID 103295033
6-fluoro-N-(2-methylsulfinylethyl)-1H-benzimidazol-2-amine
CID 103295135
N-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazol-2-amine
CID 103295166
3-[(6-fluoro-1H-benzimidazol-2-yl)amino]propane-1-sulfonamide
CID 103294870
N-(2-butoxyethyl)-6-fluoro-1H-benzimidazol-2-amine
CID 103294786
3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 103295107
6-fluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazol-2-amine
CID 114184467
6-fluoro-N-(2-pyridin-3-ylethyl)-1H-benzimidazol-2-amine
CID 103294739
N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-1H-benzimidazol-2-amine
CID 103294770
N-cyclopropyl-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]propanamide
CID 103295026

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine (CID 106430091) is 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine is C=CCSCCNc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine?
The InChIKey is FWYPIEQEADOHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-2-6-17-7-5-14-12-15-10-4-3-9(13)8-11(10)16-12/h2-4,8H,1,5-7H2,(H2,14,15,16).
What are the key properties of 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine?
6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine has a molecular weight of 251.33 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-prop-2-enylsulfanylethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 106430091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).