4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile

C10H7N5O2S — CID 57086352

IUPAC4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ncc([N+](=O)[O-])s2)c1
InChIInChI=1S/C10H7N5O2S/c11-4-6-1-2-7(12)8(3-6)14-10-13-5-9(18-10)15(16)17/h1-3,5H,12H2,(H,13,14)
InChIKeySKSAJDLOFUBOQP-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.25
Rot. Bonds3

About 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile

4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 57086352) has the molecular formula C10H7N5O2S and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID57086352
Molecular FormulaC10H7N5O2S
Molecular Weight261.27 g/mol
Exact Mass261.03
IUPAC Name4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ncc([N+](=O)[O-])s2)c1
InChIInChI=1S/C10H7N5O2S/c11-4-6-1-2-7(12)8(3-6)14-10-13-5-9(18-10)15(16)17/h1-3,5H,12H2,(H,13,14)
InChIKeySKSAJDLOFUBOQP-UHFFFAOYSA-N
XLogP2.25
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

4-[(5-amino-1,3-thiazol-2-yl)amino]-3-bromobenzonitrile
CID 107787200
4-amino-3-nitrobenzonitrile
CID 595901
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113444131
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzonitrile
CID 104713538
3-[(6-amino-5-nitropyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80822627
3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
CID 106751796
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile
CID 115127211
N-[1-(4-aminophenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 102771504
5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-thiazol-2-amine
CID 102770919

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile (CID 57086352) is 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile is N#Cc1ccc(N)c(Nc2ncc([N+](=O)[O-])s2)c1.
What is the InChIKey of 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is SKSAJDLOFUBOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2S/c11-4-6-1-2-7(12)8(3-6)14-10-13-5-9(18-10)15(16)17/h1-3,5H,12H2,(H,13,14).
What are the key properties of 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile?
4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 261.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(5-nitro-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 57086352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).