N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline

C12H12N4O2S — CID 80888168

IUPACN-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
SMILESCCNc1cccc(Sc2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2S/c1-2-13-9-5-3-6-10(11(9)16(17)18)19-12-14-7-4-8-15-12/h3-8,13H,2H2,1H3
InChIKeyMLJYEWKONAOGLB-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.97
Rot. Bonds5

About N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline

N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline (PubChem CID 80888168) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
PubChem CID80888168
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC NameN-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
SMILESCCNc1cccc(Sc2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2S/c1-2-13-9-5-3-6-10(11(9)16(17)18)19-12-14-7-4-8-15-12/h3-8,13H,2H2,1H3
InChIKeyMLJYEWKONAOGLB-UHFFFAOYSA-N
XLogP2.97
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
CID 107784897
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 80884589
3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80888370
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80882468
3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80873370
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
CID 104604994
N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline
CID 80892997
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline?
The IUPAC name of N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline (CID 80888168) is N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline.
What is the SMILES notation for N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline?
The canonical SMILES for N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline is CCNc1cccc(Sc2ncccn2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline?
The InChIKey is MLJYEWKONAOGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-2-13-9-5-3-6-10(11(9)16(17)18)19-12-14-7-4-8-15-12/h3-8,13H,2H2,1H3.
What are the key properties of N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline?
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline has a molecular weight of 276.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline is sourced from PubChem (CID 80888168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).