N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine

C15H14N4O2S — CID 11255468

IUPACN-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C15H14N4O2S/c20-19(21)12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)18-15-16-9-10-17-15/h1-8H,9-10H2,(H2,16,17,18)
InChIKeyLUSDMLFDKABULZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.12
Rot. Bonds4

About N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine

N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine (PubChem CID 11255468) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine
PubChem CID11255468
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC NameN-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESO=[N+]([O-])c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C15H14N4O2S/c20-19(21)12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)18-15-16-9-10-17-15/h1-8H,9-10H2,(H2,16,17,18)
InChIKeyLUSDMLFDKABULZ-UHFFFAOYSA-N
XLogP3.12
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine?
The IUPAC name of N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine (CID 11255468) is N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine.
What is the SMILES notation for N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine?
The canonical SMILES for N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine is O=[N+]([O-])c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1.
What is the InChIKey of N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine?
The InChIKey is LUSDMLFDKABULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c20-19(21)12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)18-15-16-9-10-17-15/h1-8H,9-10H2,(H2,16,17,18).
What are the key properties of N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine?
N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine has a molecular weight of 314.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazol-2-amine is sourced from PubChem (CID 11255468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).