5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide

C14H12Cl2N2S — CID 107635512

IUPAC5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2ccc(Cl)cc2C(N)=S)c1
InChIInChI=1S/C14H12Cl2N2S/c1-8-2-4-11(16)13(6-8)18-12-5-3-9(15)7-10(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyJFULEHZJIZZIIW-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.68
Rot. Bonds3

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

5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide (PubChem CID 107635512) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
PubChem CID107635512
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
SMILESCc1ccc(Cl)c(Nc2ccc(Cl)cc2C(N)=S)c1
InChIInChI=1S/C14H12Cl2N2S/c1-8-2-4-11(16)13(6-8)18-12-5-3-9(15)7-10(12)14(17)19/h2-7,18H,1H3,(H2,17,19)
InChIKeyJFULEHZJIZZIIW-UHFFFAOYSA-N
XLogP4.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.68
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-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107928397
4-(2-chloro-5-methylanilino)-2-fluorobenzenecarbothioamide
CID 107635562
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 79044071

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide (CID 107635512) is 5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide is Cc1ccc(Cl)c(Nc2ccc(Cl)cc2C(N)=S)c1.
What is the InChIKey of 5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide?
The InChIKey is JFULEHZJIZZIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-8-2-4-11(16)13(6-8)18-12-5-3-9(15)7-10(12)14(17)19/h2-7,18H,1H3,(H2,17,19).
What are the key properties of 5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide?
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide has a molecular weight of 311.24 g/mol, XLogP of 4.68, 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-chloro-5-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 107635512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).