2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide

C14H17FN4S — CID 82311919

IUPAC2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide
SMILESNC(=S)Cn1c(CN2CCCC2)nc2cc(F)ccc21
InChIInChI=1S/C14H17FN4S/c15-10-3-4-12-11(7-10)17-14(19(12)8-13(16)20)9-18-5-1-2-6-18/h3-4,7H,1-2,5-6,8-9H2,(H2,16,20)
InChIKeyCSLIJHGZKJBPNY-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.06
Rot. Bonds4

About 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide

2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide (PubChem CID 82311919) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide
PubChem CID82311919
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide
SMILESNC(=S)Cn1c(CN2CCCC2)nc2cc(F)ccc21
InChIInChI=1S/C14H17FN4S/c15-10-3-4-12-11(7-10)17-14(19(12)8-13(16)20)9-18-5-1-2-6-18/h3-4,7H,1-2,5-6,8-9H2,(H2,16,20)
InChIKeyCSLIJHGZKJBPNY-UHFFFAOYSA-N
XLogP2.06
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide?
The IUPAC name of 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide (CID 82311919) is 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide.
What is the SMILES notation for 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide?
The canonical SMILES for 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide is NC(=S)Cn1c(CN2CCCC2)nc2cc(F)ccc21.
What is the InChIKey of 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide?
The InChIKey is CSLIJHGZKJBPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c15-10-3-4-12-11(7-10)17-14(19(12)8-13(16)20)9-18-5-1-2-6-18/h3-4,7H,1-2,5-6,8-9H2,(H2,16,20).
What are the key properties of 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide?
2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide has a molecular weight of 292.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide is sourced from PubChem (CID 82311919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).