5-chloro-2-(2-chloroanilino)benzenecarbothioamide

C13H10Cl2N2S — CID 55223289

IUPAC5-chloro-2-(2-chloroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1ccccc1Cl
InChIInChI=1S/C13H10Cl2N2S/c14-8-5-6-11(9(7-8)13(16)18)17-12-4-2-1-3-10(12)15/h1-7,17H,(H2,16,18)
InChIKeyVHJUPDWWDUQODI-UHFFFAOYSA-N
MW297.21 g/mol
LogP4.37
Rot. Bonds3

About 5-chloro-2-(2-chloroanilino)benzenecarbothioamide

5-chloro-2-(2-chloroanilino)benzenecarbothioamide (PubChem CID 55223289) has the molecular formula C13H10Cl2N2S and a molecular weight of 297.21 g/mol. Its IUPAC name is 5-chloro-2-(2-chloroanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(2-chloroanilino)benzenecarbothioamide
PubChem CID55223289
Molecular FormulaC13H10Cl2N2S
Molecular Weight297.21 g/mol
Exact Mass295.99
IUPAC Name5-chloro-2-(2-chloroanilino)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1ccccc1Cl
InChIInChI=1S/C13H10Cl2N2S/c14-8-5-6-11(9(7-8)13(16)18)17-12-4-2-1-3-10(12)15/h1-7,17H,(H2,16,18)
InChIKeyVHJUPDWWDUQODI-UHFFFAOYSA-N
XLogP4.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
2-(2-chloroanilino)benzenecarbothioamide
CID 28601867
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512
5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide
CID 62495055
5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 79044071
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
2-(2-bromo-4-fluoroanilino)-5-chlorobenzenecarbothioamide
CID 63519582

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-chloroanilino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(2-chloroanilino)benzenecarbothioamide (CID 55223289) is 5-chloro-2-(2-chloroanilino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(2-chloroanilino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(2-chloroanilino)benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1Nc1ccccc1Cl.
What is the InChIKey of 5-chloro-2-(2-chloroanilino)benzenecarbothioamide?
The InChIKey is VHJUPDWWDUQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2S/c14-8-5-6-11(9(7-8)13(16)18)17-12-4-2-1-3-10(12)15/h1-7,17H,(H2,16,18).
What are the key properties of 5-chloro-2-(2-chloroanilino)benzenecarbothioamide?
5-chloro-2-(2-chloroanilino)benzenecarbothioamide has a molecular weight of 297.21 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-chloroanilino)benzenecarbothioamide is sourced from PubChem (CID 55223289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).