[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine

C12H18N2O2S — CID 133176039

IUPAC[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine
SMILESCc1ccc(CN2CCC(CN)S2(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S/c1-10-2-4-11(5-3-10)9-14-7-6-12(8-13)17(14,15)16/h2-5,12H,6-9,13H2,1H3
InChIKeyCBOJDCGBHNIRPK-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.86
Rot. Bonds3

About [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine

[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine (PubChem CID 133176039) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine
PubChem CID133176039
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine
SMILESCc1ccc(CN2CCC(CN)S2(=O)=O)cc1
InChIInChI=1S/C12H18N2O2S/c1-10-2-4-11(5-3-10)9-14-7-6-12(8-13)17(14,15)16/h2-5,12H,6-9,13H2,1H3
InChIKeyCBOJDCGBHNIRPK-UHFFFAOYSA-N
XLogP0.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine?
The IUPAC name of [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine (CID 133176039) is [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine.
What is the SMILES notation for [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine?
The canonical SMILES for [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine is Cc1ccc(CN2CCC(CN)S2(=O)=O)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine?
The InChIKey is CBOJDCGBHNIRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-2-4-11(5-3-10)9-14-7-6-12(8-13)17(14,15)16/h2-5,12H,6-9,13H2,1H3.
What are the key properties of [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine?
[2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine has a molecular weight of 254.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]methanamine is sourced from PubChem (CID 133176039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).