1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one

C12H17N3O2S — CID 81182331

IUPAC1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one
SMILESCc1cc(S(=O)CCN2CCNC2=O)ccc1N
InChIInChI=1S/C12H17N3O2S/c1-9-8-10(2-3-11(9)13)18(17)7-6-15-5-4-14-12(15)16/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyKIJBLMVLBBAPKX-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.71
Rot. Bonds4

About 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one

1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one (PubChem CID 81182331) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one
PubChem CID81182331
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one
SMILESCc1cc(S(=O)CCN2CCNC2=O)ccc1N
InChIInChI=1S/C12H17N3O2S/c1-9-8-10(2-3-11(9)13)18(17)7-6-15-5-4-14-12(15)16/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyKIJBLMVLBBAPKX-UHFFFAOYSA-N
XLogP0.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one (CID 81182331) is 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one is Cc1cc(S(=O)CCN2CCNC2=O)ccc1N.
What is the InChIKey of 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one?
The InChIKey is KIJBLMVLBBAPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-8-10(2-3-11(9)13)18(17)7-6-15-5-4-14-12(15)16/h2-3,8H,4-7,13H2,1H3,(H,14,16).
What are the key properties of 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one?
1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-3-methylphenyl)sulfinylethyl]imidazolidin-2-one is sourced from PubChem (CID 81182331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).