2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide

C13H15N3O2S2 — CID 63636877

IUPAC2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O2S2/c14-12(19)7-13-15-10-3-1-2-4-11(10)16(13)9-5-6-20(17,18)8-9/h1-4,9H,5-8H2,(H2,14,19)
InChIKeyCIDWKUZISMBCBN-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.22
Rot. Bonds3

About 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide

2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide (PubChem CID 63636877) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide
PubChem CID63636877
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O2S2/c14-12(19)7-13-15-10-3-1-2-4-11(10)16(13)9-5-6-20(17,18)8-9/h1-4,9H,5-8H2,(H2,14,19)
InChIKeyCIDWKUZISMBCBN-UHFFFAOYSA-N
XLogP1.22
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide (CID 63636877) is 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide is NC(=S)Cc1nc2ccccc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is CIDWKUZISMBCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c14-12(19)7-13-15-10-3-1-2-4-11(10)16(13)9-5-6-20(17,18)8-9/h1-4,9H,5-8H2,(H2,14,19).
What are the key properties of 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide?
2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 309.42 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 63636877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).