O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate

C12H10ClNO2S2 — CID 780021

IUPACO-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
SMILESCCOC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C12H10ClNO2S2/c1-2-16-12(17)14-11(15)10-9(13)7-5-3-4-6-8(7)18-10/h3-6H,2H2,1H3,(H,14,15,17)
InChIKeyFQXABAQOMCATPV-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.61
Rot. Bonds2

About O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate

O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate (PubChem CID 780021) has the molecular formula C12H10ClNO2S2 and a molecular weight of 299.80 g/mol. Its IUPAC name is O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate.

Molecular Properties

Compound NameO-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
PubChem CID780021
Molecular FormulaC12H10ClNO2S2
Molecular Weight299.80 g/mol
Exact Mass298.98
IUPAC NameO-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
SMILESCCOC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C12H10ClNO2S2/c1-2-16-12(17)14-11(15)10-9(13)7-5-3-4-6-8(7)18-10/h3-6H,2H2,1H3,(H,14,15,17)
InChIKeyFQXABAQOMCATPV-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate?
The IUPAC name of O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate (CID 780021) is O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate.
What is the SMILES notation for O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate?
The canonical SMILES for O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate is CCOC(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate?
The InChIKey is FQXABAQOMCATPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S2/c1-2-16-12(17)14-11(15)10-9(13)7-5-3-4-6-8(7)18-10/h3-6H,2H2,1H3,(H,14,15,17).
What are the key properties of O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate?
O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate has a molecular weight of 299.80 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate is sourced from PubChem (CID 780021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).