1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C17H16N2OS — CID 4064935

IUPAC1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)CN(Cc3ccccc3)C2=S)c1
InChIInChI=1S/C17H16N2OS/c1-13-6-5-9-15(10-13)19-16(20)12-18(17(19)21)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeySCSMSOPYHDOPDN-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.13
Rot. Bonds3

About 1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one

1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4064935) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID4064935
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1cccc(N2C(=O)CN(Cc3ccccc3)C2=S)c1
InChIInChI=1S/C17H16N2OS/c1-13-6-5-9-15(10-13)19-16(20)12-18(17(19)21)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeySCSMSOPYHDOPDN-UHFFFAOYSA-N
XLogP3.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
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-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 4064935) is 1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1cccc(N2C(=O)CN(Cc3ccccc3)C2=S)c1.
What is the InChIKey of 1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SCSMSOPYHDOPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-13-6-5-9-15(10-13)19-16(20)12-18(17(19)21)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3.
What are the key properties of 1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 296.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4064935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).