N,3-dimethyl-1-benzothiophene-2-carbothioamide

C11H11NS2 — CID 2824355

IUPACN,3-dimethyl-1-benzothiophene-2-carbothioamide
SMILESCNC(=S)c1sc2ccccc2c1C
InChIInChI=1S/C11H11NS2/c1-7-8-5-3-4-6-9(8)14-10(7)11(13)12-2/h3-6H,1-2H3,(H,12,13)
InChIKeyHYINHWYEHSICDI-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.10
Rot. Bonds1

About N,3-dimethyl-1-benzothiophene-2-carbothioamide

N,3-dimethyl-1-benzothiophene-2-carbothioamide (PubChem CID 2824355) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is N,3-dimethyl-1-benzothiophene-2-carbothioamide.

Molecular Properties

Compound NameN,3-dimethyl-1-benzothiophene-2-carbothioamide
PubChem CID2824355
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC NameN,3-dimethyl-1-benzothiophene-2-carbothioamide
SMILESCNC(=S)c1sc2ccccc2c1C
InChIInChI=1S/C11H11NS2/c1-7-8-5-3-4-6-9(8)14-10(7)11(13)12-2/h3-6H,1-2H3,(H,12,13)
InChIKeyHYINHWYEHSICDI-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N,3-dimethyl-1-benzothiophene-2-carbothioamide?
The IUPAC name of N,3-dimethyl-1-benzothiophene-2-carbothioamide (CID 2824355) is N,3-dimethyl-1-benzothiophene-2-carbothioamide.
What is the SMILES notation for N,3-dimethyl-1-benzothiophene-2-carbothioamide?
The canonical SMILES for N,3-dimethyl-1-benzothiophene-2-carbothioamide is CNC(=S)c1sc2ccccc2c1C.
What is the InChIKey of N,3-dimethyl-1-benzothiophene-2-carbothioamide?
The InChIKey is HYINHWYEHSICDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-7-8-5-3-4-6-9(8)14-10(7)11(13)12-2/h3-6H,1-2H3,(H,12,13).
What are the key properties of N,3-dimethyl-1-benzothiophene-2-carbothioamide?
N,3-dimethyl-1-benzothiophene-2-carbothioamide has a molecular weight of 221.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-benzothiophene-2-carbothioamide is sourced from PubChem (CID 2824355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).