5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine

C13H16N4O2S — CID 80807040

IUPAC5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
SMILESCCCNc1cc(NCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2S/c1-2-3-14-10-6-11(8-12(7-10)17(18)19)16-9-13-15-4-5-20-13/h4-8,14,16H,2-3,9H2,1H3
InChIKeyKBIZCPXDYAWBEV-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.49
Rot. Bonds7

About 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine

5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine (PubChem CID 80807040) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
PubChem CID80807040
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
SMILESCCCNc1cc(NCc2nccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O2S/c1-2-3-14-10-6-11(8-12(7-10)17(18)19)16-9-13-15-4-5-20-13/h4-8,14,16H,2-3,9H2,1H3
InChIKeyKBIZCPXDYAWBEV-UHFFFAOYSA-N
XLogP3.49
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.49
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

3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784461
1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80827672
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
1-N-methyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80828286
3-hydrazinyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80914336
5-nitro-1-N-propyl-3-N-(1,3-thiazol-4-ylmethyl)benzene-1,3-diamine
CID 80845833
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-nitro-5-propan-2-yloxy-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80731705
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 121334834
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine (CID 80807040) is 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine is CCCNc1cc(NCc2nccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is KBIZCPXDYAWBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-3-14-10-6-11(8-12(7-10)17(18)19)16-9-13-15-4-5-20-13/h4-8,14,16H,2-3,9H2,1H3.
What are the key properties of 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine?
5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 292.36 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80807040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).