2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide

C15H15ClN2S — CID 107107691

IUPAC2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1Nc1cccc(Cl)c1C
InChIInChI=1S/C15H15ClN2S/c1-9-5-3-6-11(15(17)19)14(9)18-13-8-4-7-12(16)10(13)2/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyFUHLLROXOTZBGA-UHFFFAOYSA-N
MW290.82 g/mol
LogP4.33
Rot. Bonds3

About 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide

2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide (PubChem CID 107107691) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
PubChem CID107107691
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1Nc1cccc(Cl)c1C
InChIInChI=1S/C15H15ClN2S/c1-9-5-3-6-11(15(17)19)14(9)18-13-8-4-7-12(16)10(13)2/h3-8,18H,1-2H3,(H2,17,19)
InChIKeyFUHLLROXOTZBGA-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

2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107683
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
2-bromo-6-(2-chloro-6-methylanilino)benzenecarbothioamide
CID 114882522
2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
CID 107635657
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107680
3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide
CID 107107793
2-(2-chloroanilino)benzenecarbothioamide
CID 28601867
N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide
CID 107096806

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide (CID 107107691) is 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1Nc1cccc(Cl)c1C.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide?
The InChIKey is FUHLLROXOTZBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-9-5-3-6-11(15(17)19)14(9)18-13-8-4-7-12(16)10(13)2/h3-8,18H,1-2H3,(H2,17,19).
What are the key properties of 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide?
2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide 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 2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107107691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).