3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate

C13H18N4S — CID 134202281

IUPAC3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCCCn1cnc2ccccc21
InChIInChI=1S/C13H18N4S/c1-2-15-13(14)18-9-5-8-17-10-16-11-6-3-4-7-12(11)17/h3-4,6-7,10H,2,5,8-9H2,1H3,(H2,14,15)
InChIKeyJDWPYCWSZUWGIN-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.49
Rot. Bonds5

About 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate

3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate (PubChem CID 134202281) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate
PubChem CID134202281
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCCCn1cnc2ccccc21
InChIInChI=1S/C13H18N4S/c1-2-15-13(14)18-9-5-8-17-10-16-11-6-3-4-7-12(11)17/h3-4,6-7,10H,2,5,8-9H2,1H3,(H2,14,15)
InChIKeyJDWPYCWSZUWGIN-UHFFFAOYSA-N
XLogP2.49
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfanylpropyl)benzimidazole
CID 115650886
1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
CID 159358672
2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine
CID 111032826
bis(1-butylbenzimidazole);ethane
CID 142164287
2-[3-(benzimidazol-1-yl)propyl]-1-cyclopropyl-1-methylguanidine
CID 110029560
2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine
CID 111032840
N'-[3-(benzimidazol-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111032891
2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine
CID 136700074
1-(butylsulfanylmethyl)benzimidazole
CID 4304990
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032850
N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956388
1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole
CID 2966362

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate?
The IUPAC name of 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate (CID 134202281) is 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate.
What is the SMILES notation for 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate?
The canonical SMILES for 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCCCn1cnc2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate?
The InChIKey is JDWPYCWSZUWGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-2-15-13(14)18-9-5-8-17-10-16-11-6-3-4-7-12(11)17/h3-4,6-7,10H,2,5,8-9H2,1H3,(H2,14,15).
What are the key properties of 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate?
3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate has a molecular weight of 262.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate is sourced from PubChem (CID 134202281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).