2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide

C11H15N3O3S — CID 84551895

IUPAC2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O3S/c1-8-2-3-9(10(6-8)14(16)17)13-11(15)7-18-5-4-12/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyQLQKTSBXJOYXFL-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.53
Rot. Bonds6

About 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide

2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 84551895) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID84551895
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O3S/c1-8-2-3-9(10(6-8)14(16)17)13-11(15)7-18-5-4-12/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyQLQKTSBXJOYXFL-UHFFFAOYSA-N
XLogP1.53
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 3928113
2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 134064971
2-(2-aminoethylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 43249692
7-amino-N-(4-methyl-2-nitrophenyl)heptanamide
CID 43708379
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3985063
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
CID 60846121
N-(4-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide (CID 84551895) is 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSCCN)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is QLQKTSBXJOYXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-8-2-3-9(10(6-8)14(16)17)13-11(15)7-18-5-4-12/h2-3,6H,4-5,7,12H2,1H3,(H,13,15).
What are the key properties of 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide?
2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 269.33 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 84551895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).