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

C11H15N3O3S — CID 134064971

IUPAC2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSCCN
InChIInChI=1S/C11H15N3O3S/c1-8-6-9(14(16)17)2-3-10(8)13-11(15)7-18-5-4-12/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyLJDBMLQHORDXKG-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.53
Rot. Bonds6

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

2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 134064971) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID134064971
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSCCN
InChIInChI=1S/C11H15N3O3S/c1-8-6-9(14(16)17)2-3-10(8)13-11(15)7-18-5-4-12/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyLJDBMLQHORDXKG-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

3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 84551895
2-(2-aminoethylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide
CID 43249676
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 17309830
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 18543578
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
2-(2-aminoethylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 43249692
(2-methyl-4-nitrophenyl)thiourea
CID 3723044
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide (CID 134064971) is 2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSCCN.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is LJDBMLQHORDXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-8-6-9(14(16)17)2-3-10(8)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-(2-methyl-4-nitrophenyl)acetamide?
2-(2-aminoethylsulfanyl)-N-(2-methyl-4-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-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 134064971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).