3-(5-chloro-2-methylanilino)-2-methylpropanethioamide

C11H15ClN2S — CID 82085013

IUPAC3-(5-chloro-2-methylanilino)-2-methylpropanethioamide
SMILESCc1ccc(Cl)cc1NCC(C)C(N)=S
InChIInChI=1S/C11H15ClN2S/c1-7-3-4-9(12)5-10(7)14-6-8(2)11(13)15/h3-5,8,14H,6H2,1-2H3,(H2,13,15)
InChIKeyZGVDCGMLOFGBQE-UHFFFAOYSA-N
MW242.78 g/mol
LogP2.98
Rot. Bonds4

About 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide

3-(5-chloro-2-methylanilino)-2-methylpropanethioamide (PubChem CID 82085013) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-2-methylpropanethioamide
PubChem CID82085013
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name3-(5-chloro-2-methylanilino)-2-methylpropanethioamide
SMILESCc1ccc(Cl)cc1NCC(C)C(N)=S
InChIInChI=1S/C11H15ClN2S/c1-7-3-4-9(12)5-10(7)14-6-8(2)11(13)15/h3-5,8,14H,6H2,1-2H3,(H2,13,15)
InChIKeyZGVDCGMLOFGBQE-UHFFFAOYSA-N
XLogP2.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 52.98
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

3-(5-chloro-2-methylanilino)propanethioamide
CID 82081464
3-(2-chloroanilino)-2-methylpropanethioamide
CID 82081467
3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
CID 82086359
5-chloro-2-methyl-N-(2-phenylpropyl)aniline
CID 43103911
2-(5-chloro-2-methylanilino)-1-phenylethanol
CID 60721635
3-(2-bromo-5-chloroanilino)-2-methylpropanamide
CID 81280704
1-(5-chloro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60904275
N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808537
4-[(5-chloro-2-methylanilino)methyl]-2,6-dimethylphenol
CID 28932187
3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid
CID 64566430
N-(5-chloro-2-methylphenyl)-2-methyl-3-(methylamino)propanamide
CID 79195653
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methylaniline
CID 29273451

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide?
The IUPAC name of 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide (CID 82085013) is 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide is Cc1ccc(Cl)cc1NCC(C)C(N)=S.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide?
The InChIKey is ZGVDCGMLOFGBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-7-3-4-9(12)5-10(7)14-6-8(2)11(13)15/h3-5,8,14H,6H2,1-2H3,(H2,13,15).
What are the key properties of 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide?
3-(5-chloro-2-methylanilino)-2-methylpropanethioamide has a molecular weight of 242.78 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-2-methylpropanethioamide is sourced from PubChem (CID 82085013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).