(1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol

C17H18N2OS — CID 82334952

IUPAC(1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol
SMILESCCOc1ccc2c(c1)nc(CS)n2Cc1ccccc1
InChIInChI=1S/C17H18N2OS/c1-2-20-14-8-9-16-15(10-14)18-17(12-21)19(16)11-13-6-4-3-5-7-13/h3-10,21H,2,11-12H2,1H3
InChIKeyCDSDTTYUPUYCCB-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.91
Rot. Bonds5

About (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol

(1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol (PubChem CID 82334952) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol
PubChem CID82334952
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol
SMILESCCOc1ccc2c(c1)nc(CS)n2Cc1ccccc1
InChIInChI=1S/C17H18N2OS/c1-2-20-14-8-9-16-15(10-14)18-17(12-21)19(16)11-13-6-4-3-5-7-13/h3-10,21H,2,11-12H2,1H3
InChIKeyCDSDTTYUPUYCCB-UHFFFAOYSA-N
XLogP3.91
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one
CID 82334968
5-ethoxy-2-(methoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole
CID 134126943
[5-ethoxy-1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methanamine
CID 82334694
2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole
CID 82334898
(5-ethoxy-1-ethylbenzimidazol-2-yl)methanamine
CID 82334703
N-(1-benzyl-2-methylbenzimidazol-5-yl)-1-(4-ethoxyphenyl)methanimine
CID 2311839
[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]methanethiol
CID 82333392
5-methoxy-1-(naphthalen-2-ylmethyl)-2-(2-phenylethyl)benzimidazole
CID 134083914
(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
CID 82335413
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol
CID 1218144
1-benzyl-2-propylbenzimidazole
CID 764560

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol?
The IUPAC name of (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol (CID 82334952) is (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol.
What is the SMILES notation for (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol?
The canonical SMILES for (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol is CCOc1ccc2c(c1)nc(CS)n2Cc1ccccc1.
What is the InChIKey of (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol?
The InChIKey is CDSDTTYUPUYCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-2-20-14-8-9-16-15(10-14)18-17(12-21)19(16)11-13-6-4-3-5-7-13/h3-10,21H,2,11-12H2,1H3.
What are the key properties of (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol?
(1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol has a molecular weight of 298.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol is sourced from PubChem (CID 82334952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).