1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine

C13H16N4O2S — CID 80807047

IUPAC1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCc2csc(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2S/c1-3-14-10-4-11(6-13(5-10)17(18)19)15-7-12-8-20-9(2)16-12/h4-6,8,14-15H,3,7H2,1-2H3
InChIKeyMGRDDDXHGKBAAN-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.40
Rot. Bonds6

About 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80807047) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
PubChem CID80807047
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCc2csc(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2S/c1-3-14-10-4-11(6-13(5-10)17(18)19)15-7-12-8-20-9(2)16-12/h4-6,8,14-15H,3,7H2,1-2H3
InChIKeyMGRDDDXHGKBAAN-UHFFFAOYSA-N
XLogP3.40
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
CID 47282320
1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80828818
3,5-dichloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780943
3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784461
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61283628
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80835120
5-nitro-1-N-propyl-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
CID 80845833
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
2-(2-methyl-1,3-thiazol-4-yl)-N-(3-nitrophenyl)acetamide
CID 19242160
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine (CID 80807047) is 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine is CCNc1cc(NCc2csc(C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is MGRDDDXHGKBAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-14-10-4-11(6-13(5-10)17(18)19)15-7-12-8-20-9(2)16-12/h4-6,8,14-15H,3,7H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 292.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80807047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).