1,3-dihydrobenzimidazole-2-thione;propanoic acid

C10H12N2O2S — CID 69408724

IUPAC1,3-dihydrobenzimidazole-2-thione;propanoic acid
SMILESCCC(=O)O.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C7H6N2S.C3H6O2/c10-7-8-5-3-1-2-4-6(5)9-7;1-2-3(4)5/h1-4H,(H2,8,9,10);2H2,1H3,(H,4,5)
InChIKeyKTTIXWAVJOVNLF-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.71
Rot. Bonds1

About 1,3-dihydrobenzimidazole-2-thione;propanoic acid

1,3-dihydrobenzimidazole-2-thione;propanoic acid (PubChem CID 69408724) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1,3-dihydrobenzimidazole-2-thione;propanoic acid.

Molecular Properties

Compound Name1,3-dihydrobenzimidazole-2-thione;propanoic acid
PubChem CID69408724
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name1,3-dihydrobenzimidazole-2-thione;propanoic acid
SMILESCCC(=O)O.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C7H6N2S.C3H6O2/c10-7-8-5-3-1-2-4-6(5)9-7;1-2-3(4)5/h1-4H,(H2,8,9,10);2H2,1H3,(H,4,5)
InChIKeyKTTIXWAVJOVNLF-UHFFFAOYSA-N
XLogP2.71
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1,3-dihydrobenzimidazole-2-thione;propanoic acid?
The IUPAC name of 1,3-dihydrobenzimidazole-2-thione;propanoic acid (CID 69408724) is 1,3-dihydrobenzimidazole-2-thione;propanoic acid.
What is the SMILES notation for 1,3-dihydrobenzimidazole-2-thione;propanoic acid?
The canonical SMILES for 1,3-dihydrobenzimidazole-2-thione;propanoic acid is CCC(=O)O.S=c1[nH]c2ccccc2[nH]1.
What is the InChIKey of 1,3-dihydrobenzimidazole-2-thione;propanoic acid?
The InChIKey is KTTIXWAVJOVNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S.C3H6O2/c10-7-8-5-3-1-2-4-6(5)9-7;1-2-3(4)5/h1-4H,(H2,8,9,10);2H2,1H3,(H,4,5).
What are the key properties of 1,3-dihydrobenzimidazole-2-thione;propanoic acid?
1,3-dihydrobenzimidazole-2-thione;propanoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydrobenzimidazole-2-thione;propanoic acid is sourced from PubChem (CID 69408724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).