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

C16H16ClN3S — CID 134925678

IUPAC1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione
SMILESCC1NC(=S)N(Nc2ccc(Cl)cc2)C1c1ccccc1
InChIInChI=1S/C16H16ClN3S/c1-11-15(12-5-3-2-4-6-12)20(16(21)18-11)19-14-9-7-13(17)8-10-14/h2-11,15,19H,1H3,(H,18,21)
InChIKeyIHQRPJYYWZJSMX-UHFFFAOYSA-N
MW317.85 g/mol
LogP3.99
Rot. Bonds3

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

1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione (PubChem CID 134925678) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione
PubChem CID134925678
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione
SMILESCC1NC(=S)N(Nc2ccc(Cl)cc2)C1c1ccccc1
InChIInChI=1S/C16H16ClN3S/c1-11-15(12-5-3-2-4-6-12)20(16(21)18-11)19-14-9-7-13(17)8-10-14/h2-11,15,19H,1H3,(H,18,21)
InChIKeyIHQRPJYYWZJSMX-UHFFFAOYSA-N
XLogP3.99
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione?
The IUPAC name of 1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione (CID 134925678) is 1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione.
What is the SMILES notation for 1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione?
The canonical SMILES for 1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione is CC1NC(=S)N(Nc2ccc(Cl)cc2)C1c1ccccc1.
What is the InChIKey of 1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione?
The InChIKey is IHQRPJYYWZJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-11-15(12-5-3-2-4-6-12)20(16(21)18-11)19-14-9-7-13(17)8-10-14/h2-11,15,19H,1H3,(H,18,21).
What are the key properties of 1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione?
1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione has a molecular weight of 317.85 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione is sourced from PubChem (CID 134925678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).