2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide

C11H14N3OS+ — CID 4558221

IUPAC2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C11H13N3OS/c1-14(2)10(15)7-16-11-12-8-5-3-4-6-9(8)13-11/h3-6H,7H2,1-2H3,(H,12,13)/p+1
InChIKeyMVLQYHWVADXSJZ-UHFFFAOYSA-O
MW236.32 g/mol
LogP1.16
Rot. Bonds3

About 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide

2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide (PubChem CID 4558221) has the molecular formula C11H14N3OS+ and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide
PubChem CID4558221
Molecular FormulaC11H14N3OS+
Molecular Weight236.32 g/mol
Exact Mass236.09
IUPAC Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C11H13N3OS/c1-14(2)10(15)7-16-11-12-8-5-3-4-6-9(8)13-11/h3-6H,7H2,1-2H3,(H,12,13)/p+1
InChIKeyMVLQYHWVADXSJZ-UHFFFAOYSA-O
XLogP1.16
TPSA50.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide?
The IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide (CID 4558221) is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide?
The canonical SMILES for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide is CN(C)C(=O)CSc1[nH]c2ccccc2[nH+]1.
What is the InChIKey of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide?
The InChIKey is MVLQYHWVADXSJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3OS/c1-14(2)10(15)7-16-11-12-8-5-3-4-6-9(8)13-11/h3-6H,7H2,1-2H3,(H,12,13)/p+1.
What are the key properties of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide?
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide has a molecular weight of 236.32 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N,N-dimethylacetamide is sourced from PubChem (CID 4558221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).