2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide

C11H13N3O2S2 — CID 84616845

IUPAC2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide
SMILESCOc1cc2nc(SCC(N)=S)[nH]c2cc1OC
InChIInChI=1S/C11H13N3O2S2/c1-15-8-3-6-7(4-9(8)16-2)14-11(13-6)18-5-10(12)17/h3-4H,5H2,1-2H3,(H2,12,17)(H,13,14)
InChIKeyQAKDBBMTIOMFSU-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.96
Rot. Bonds5

About 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide

2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide (PubChem CID 84616845) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide.

Molecular Properties

Compound Name2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide
PubChem CID84616845
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide
SMILESCOc1cc2nc(SCC(N)=S)[nH]c2cc1OC
InChIInChI=1S/C11H13N3O2S2/c1-15-8-3-6-7(4-9(8)16-2)14-11(13-6)18-5-10(12)17/h3-4H,5H2,1-2H3,(H2,12,17)(H,13,14)
InChIKeyQAKDBBMTIOMFSU-UHFFFAOYSA-N
XLogP1.96
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide
CID 84614990
4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 66622080
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
CID 5220208
methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate
CID 38112338
3-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanimidamide
CID 84616832
2-tert-butyl-5,6-dimethoxy-1H-benzimidazole
CID 39158314
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
CID 104570586
butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 2311538
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
2-(chloromethyl)-5,6-dimethoxy-1H-benzimidazole;hydrochloride
CID 75481538
(1S)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)ethanol
CID 66264286
2-(5,6-dimethoxy-1H-benzimidazol-2-yl)acetic acid
CID 61366087

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide?
The IUPAC name of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide (CID 84616845) is 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide.
What is the SMILES notation for 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide?
The canonical SMILES for 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide is COc1cc2nc(SCC(N)=S)[nH]c2cc1OC.
What is the InChIKey of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide?
The InChIKey is QAKDBBMTIOMFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-15-8-3-6-7(4-9(8)16-2)14-11(13-6)18-5-10(12)17/h3-4H,5H2,1-2H3,(H2,12,17)(H,13,14).
What are the key properties of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide?
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide has a molecular weight of 283.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide is sourced from PubChem (CID 84616845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).