2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

C16H17ClN2OS — CID 94804216

IUPAC2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C16H17ClN2OS/c1-11-2-7-14(8-15(11)17)19-16(20)10-21-9-12-3-5-13(18)6-4-12/h2-8H,9-10,18H2,1H3,(H,19,20)
InChIKeyVFTZWUUKVIKTLJ-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.10
Rot. Bonds5

About 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 94804216) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID94804216
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C16H17ClN2OS/c1-11-2-7-14(8-15(11)17)19-16(20)10-21-9-12-3-5-13(18)6-4-12/h2-8H,9-10,18H2,1H3,(H,19,20)
InChIKeyVFTZWUUKVIKTLJ-UHFFFAOYSA-N
XLogP4.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
2-[(4-methylphenyl)methylsulfanyl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 9141145
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
2-(2-aminophenyl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 6486794
2-[(4-chlorophenyl)methylsulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16523782
N-(3-chloro-4-methylphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998147
N-(3-chloro-4-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 2798260
N-(3-chloro-4-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365147
1-[(4-aminophenyl)methyl]-N-(3-chloro-4-methylphenyl)imidazole-4-carboxamide
CID 53491086
N-(3-chloro-4-methylphenyl)-4-(methylsulfanylmethyl)benzamide
CID 2526021
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 94804216) is 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCc2ccc(N)cc2)cc1Cl.
What is the InChIKey of 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is VFTZWUUKVIKTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11-2-7-14(8-15(11)17)19-16(20)10-21-9-12-3-5-13(18)6-4-12/h2-8H,9-10,18H2,1H3,(H,19,20).
What are the key properties of 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 320.85 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 94804216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).