3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide

C11H7Cl2N3OS — CID 62684473

IUPAC3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H7Cl2N3OS/c12-7-2-1-6(5-8(7)13)17-11-9(10(14)18)15-3-4-16-11/h1-5H,(H2,14,18)
InChIKeyNERVLQLADZATPK-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.21
Rot. Bonds3

About 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide

3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide (PubChem CID 62684473) has the molecular formula C11H7Cl2N3OS and a molecular weight of 300.17 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
PubChem CID62684473
Molecular FormulaC11H7Cl2N3OS
Molecular Weight300.17 g/mol
Exact Mass298.97
IUPAC Name3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H7Cl2N3OS/c12-7-2-1-6(5-8(7)13)17-11-9(10(14)18)15-3-4-16-11/h1-5H,(H2,14,18)
InChIKeyNERVLQLADZATPK-UHFFFAOYSA-N
XLogP3.21
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide (CID 62684473) is 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide is NC(=S)c1nccnc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide?
The InChIKey is NERVLQLADZATPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3OS/c12-7-2-1-6(5-8(7)13)17-11-9(10(14)18)15-3-4-16-11/h1-5H,(H2,14,18).
What are the key properties of 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide?
3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide has a molecular weight of 300.17 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 62684473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).