[2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine

C11H17N3O2S — CID 82023955

IUPAC[2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine
SMILESCc1cccc(N2CC(CN)N(C)S2(=O)=O)c1
InChIInChI=1S/C11H17N3O2S/c1-9-4-3-5-10(6-9)14-8-11(7-12)13(2)17(14,15)16/h3-6,11H,7-8,12H2,1-2H3
InChIKeySEYHGVHIKSVXAP-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.32
Rot. Bonds2

About [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine

[2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine (PubChem CID 82023955) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine.

Molecular Properties

Compound Name[2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine
PubChem CID82023955
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name[2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine
SMILESCc1cccc(N2CC(CN)N(C)S2(=O)=O)c1
InChIInChI=1S/C11H17N3O2S/c1-9-4-3-5-10(6-9)14-8-11(7-12)13(2)17(14,15)16/h3-6,11H,7-8,12H2,1-2H3
InChIKeySEYHGVHIKSVXAP-UHFFFAOYSA-N
XLogP0.32
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine?
The IUPAC name of [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine (CID 82023955) is [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine.
What is the SMILES notation for [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine?
The canonical SMILES for [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine is Cc1cccc(N2CC(CN)N(C)S2(=O)=O)c1.
What is the InChIKey of [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine?
The InChIKey is SEYHGVHIKSVXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-9-4-3-5-10(6-9)14-8-11(7-12)13(2)17(14,15)16/h3-6,11H,7-8,12H2,1-2H3.
What are the key properties of [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine?
[2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine has a molecular weight of 255.34 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine is sourced from PubChem (CID 82023955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).