5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C20H22N6O2S — CID 169373915

IUPAC5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(Sc3ccccc3)ccc2[N+](=O)[O-])C(N)=N1
InChIInChI=1S/C20H22N6O2S/c21-18-23-19(22)25(20(24-18)11-5-2-6-12-20)17-13-15(9-10-16(17)26(27)28)29-14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H4,21,22,23,24)
InChIKeyNEHFURPCIARZNF-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.86
Rot. Bonds4

About 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169373915) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169373915
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(Sc3ccccc3)ccc2[N+](=O)[O-])C(N)=N1
InChIInChI=1S/C20H22N6O2S/c21-18-23-19(22)25(20(24-18)11-5-2-6-12-20)17-13-15(9-10-16(17)26(27)28)29-14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H4,21,22,23,24)
InChIKeyNEHFURPCIARZNF-UHFFFAOYSA-N
XLogP3.86
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169373915) is 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc(Sc3ccccc3)ccc2[N+](=O)[O-])C(N)=N1.
What is the InChIKey of 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is NEHFURPCIARZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c21-18-23-19(22)25(20(24-18)11-5-2-6-12-20)17-13-15(9-10-16(17)26(27)28)29-14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H4,21,22,23,24).
What are the key properties of 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 410.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169373915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).