2,5-dichlorobenzenecarbothioamide

C7H5Cl2NS — CID 45040719

IUPAC2,5-dichlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Cl
InChIInChI=1S/C7H5Cl2NS/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)
InChIKeyYQORNGRDGWVQOD-UHFFFAOYSA-N
MW206.10 g/mol
LogP2.63
Rot. Bonds1

About 2,5-dichlorobenzenecarbothioamide

2,5-dichlorobenzenecarbothioamide (PubChem CID 45040719) has the molecular formula C7H5Cl2NS and a molecular weight of 206.10 g/mol. Its IUPAC name is 2,5-dichlorobenzenecarbothioamide.

Molecular Properties

Compound Name2,5-dichlorobenzenecarbothioamide
PubChem CID45040719
Molecular FormulaC7H5Cl2NS
Molecular Weight206.10 g/mol
Exact Mass204.95
IUPAC Name2,5-dichlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Cl
InChIInChI=1S/C7H5Cl2NS/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11)
InChIKeyYQORNGRDGWVQOD-UHFFFAOYSA-N
XLogP2.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.10
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5-dichlorobenzenecarbothioamide 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 2,5-dichlorobenzenecarbothioamide?
The IUPAC name of 2,5-dichlorobenzenecarbothioamide (CID 45040719) is 2,5-dichlorobenzenecarbothioamide.
What is the SMILES notation for 2,5-dichlorobenzenecarbothioamide?
The canonical SMILES for 2,5-dichlorobenzenecarbothioamide is NC(=S)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichlorobenzenecarbothioamide?
The InChIKey is YQORNGRDGWVQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NS/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H2,10,11).
What are the key properties of 2,5-dichlorobenzenecarbothioamide?
2,5-dichlorobenzenecarbothioamide has a molecular weight of 206.10 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichlorobenzenecarbothioamide is sourced from PubChem (CID 45040719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).