4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione

C16H16N4O2S — CID 86038841

IUPAC4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione
SMILESCC1NC(=S)N(Nc2ccc([N+](=O)[O-])cc2)C1c1ccccc1
InChIInChI=1S/C16H16N4O2S/c1-11-15(12-5-3-2-4-6-12)19(16(23)17-11)18-13-7-9-14(10-8-13)20(21)22/h2-11,15,18H,1H3,(H,17,23)
InChIKeyOJYWZMDQZFUEDC-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.24
Rot. Bonds4

About 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione

4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione (PubChem CID 86038841) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione.

Molecular Properties

Compound Name4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione
PubChem CID86038841
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione
SMILESCC1NC(=S)N(Nc2ccc([N+](=O)[O-])cc2)C1c1ccccc1
InChIInChI=1S/C16H16N4O2S/c1-11-15(12-5-3-2-4-6-12)19(16(23)17-11)18-13-7-9-14(10-8-13)20(21)22/h2-11,15,18H,1H3,(H,17,23)
InChIKeyOJYWZMDQZFUEDC-UHFFFAOYSA-N
XLogP3.24
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione?
The IUPAC name of 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione (CID 86038841) is 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione.
What is the SMILES notation for 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione?
The canonical SMILES for 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione is CC1NC(=S)N(Nc2ccc([N+](=O)[O-])cc2)C1c1ccccc1.
What is the InChIKey of 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione?
The InChIKey is OJYWZMDQZFUEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11-15(12-5-3-2-4-6-12)19(16(23)17-11)18-13-7-9-14(10-8-13)20(21)22/h2-11,15,18H,1H3,(H,17,23).
What are the key properties of 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione?
4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione has a molecular weight of 328.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-nitroanilino)-5-phenylimidazolidine-2-thione is sourced from PubChem (CID 86038841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).