N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide

C10H14N4O3S — CID 15295168

IUPACN-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1cc(N)c([N+](=O)[O-])cc1N
InChIInChI=1S/C10H14N4O3S/c1-6(15)13-2-3-18-10-5-7(11)9(14(16)17)4-8(10)12/h4-5H,2-3,11-12H2,1H3,(H,13,15)
InChIKeyVRUQLKCPLRZHCS-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.99
Rot. Bonds5

About N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide

N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide (PubChem CID 15295168) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide
PubChem CID15295168
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC NameN-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide
SMILESCC(=O)NCCSc1cc(N)c([N+](=O)[O-])cc1N
InChIInChI=1S/C10H14N4O3S/c1-6(15)13-2-3-18-10-5-7(11)9(14(16)17)4-8(10)12/h4-5H,2-3,11-12H2,1H3,(H,13,15)
InChIKeyVRUQLKCPLRZHCS-UHFFFAOYSA-N
XLogP0.99
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-aminoethylsulfanyl)-5-nitrobenzene-1,4-diamine;hydrochloride
CID 67655371
2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
CID 15295156
N-[2-(2-amino-5-methylphenyl)sulfanylethyl]acetamide
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N-[2-(4-amino-2-methylphenyl)sulfanylethyl]acetamide
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N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883433
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CID 30595645
N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
CID 62155140
2,4-diamino-N-butyl-5-nitrobenzamide
CID 12792126
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
N-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 66281352
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide?
The IUPAC name of N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide (CID 15295168) is N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide?
The canonical SMILES for N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide is CC(=O)NCCSc1cc(N)c([N+](=O)[O-])cc1N.
What is the InChIKey of N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide?
The InChIKey is VRUQLKCPLRZHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-6(15)13-2-3-18-10-5-7(11)9(14(16)17)4-8(10)12/h4-5H,2-3,11-12H2,1H3,(H,13,15).
What are the key properties of N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide?
N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide has a molecular weight of 270.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-diamino-4-nitrophenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 15295168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).