5-propoxy-1,3-dihydrobenzimidazole-2-thione

C10H12N2OS — CID 14902017

IUPAC5-propoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCCCOc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C10H12N2OS/c1-2-5-13-7-3-4-8-9(6-7)12-10(14)11-8/h3-4,6H,2,5H2,1H3,(H2,11,12,14)
InChIKeyDXEZFEIOMSRSOX-UHFFFAOYSA-N
MW208.29 g/mol
LogP3.01
Rot. Bonds3

About 5-propoxy-1,3-dihydrobenzimidazole-2-thione

5-propoxy-1,3-dihydrobenzimidazole-2-thione (PubChem CID 14902017) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 5-propoxy-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-propoxy-1,3-dihydrobenzimidazole-2-thione
PubChem CID14902017
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name5-propoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCCCOc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C10H12N2OS/c1-2-5-13-7-3-4-8-9(6-7)12-10(14)11-8/h3-4,6H,2,5H2,1H3,(H2,11,12,14)
InChIKeyDXEZFEIOMSRSOX-UHFFFAOYSA-N
XLogP3.01
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)ethoxy]-1,3-dihydrobenzimidazole-2-thione
CID 121006527
5-propan-2-yloxy-1,3-dihydrobenzimidazole-2-thione
CID 18966959
5-[(4-ethoxyphenyl)methyl]-1,3-dihydrobenzimidazole-2-thione
CID 19812007
5-[(4-methylphenoxy)methylamino]-1,3-dihydrobenzimidazole-2-thione
CID 21306131
1,2-dimethyl-4-propoxybenzene
CID 23549082
7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
CID 52915613
CID 57452703
CID 57452703
6-butoxy-2-methyl-1H-indole
CID 154112736
2-tert-butyl-6-propoxy-1H-quinolin-4-one
CID 55059882
5-piperidin-4-yloxy-1,3-dihydrobenzimidazole-2-thione
CID 117209751
sodium;hydride;(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl) sulfite
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CID 82331898

Frequently Asked Questions

What is the IUPAC name of 5-propoxy-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-propoxy-1,3-dihydrobenzimidazole-2-thione (CID 14902017) is 5-propoxy-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-propoxy-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-propoxy-1,3-dihydrobenzimidazole-2-thione is CCCOc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 5-propoxy-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is DXEZFEIOMSRSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-2-5-13-7-3-4-8-9(6-7)12-10(14)11-8/h3-4,6H,2,5H2,1H3,(H2,11,12,14).
What are the key properties of 5-propoxy-1,3-dihydrobenzimidazole-2-thione?
5-propoxy-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 208.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propoxy-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 14902017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).