5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide

C15H15ClN2S — CID 63518350

IUPAC5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
SMILESCc1cccc(C)c1Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H15ClN2S/c1-9-4-3-5-10(2)14(9)18-13-7-6-11(16)8-12(13)15(17)19/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyNWBKQMIMJNVADW-UHFFFAOYSA-N
MW290.82 g/mol
LogP4.33
Rot. Bonds3

About 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide

5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide (PubChem CID 63518350) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
PubChem CID63518350
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
SMILESCc1cccc(C)c1Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H15ClN2S/c1-9-4-3-5-10(2)14(9)18-13-7-6-11(16)8-12(13)15(17)19/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyNWBKQMIMJNVADW-UHFFFAOYSA-N
XLogP4.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 54.33
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

N-(4-chloro-2-methylphenyl)-2,6-dimethylaniline
CID 57056849
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512
5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 79044071
5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
CID 115377728

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide (CID 63518350) is 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide is Cc1cccc(C)c1Nc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide?
The InChIKey is NWBKQMIMJNVADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-9-4-3-5-10(2)14(9)18-13-7-6-11(16)8-12(13)15(17)19/h3-8,18H,1-2H3,(H2,17,19).
What are the key properties of 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide?
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide has a molecular weight of 290.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 63518350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).