N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine

C11H19N3O2S — CID 136541678

IUPACN-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine
SMILESCN(CC1CCS(=O)(=O)CC1)c1ccn(C)n1
InChIInChI=1S/C11H19N3O2S/c1-13(11-3-6-14(2)12-11)9-10-4-7-17(15,16)8-5-10/h3,6,10H,4-5,7-9H2,1-2H3
InChIKeyXFKDDZGAEBUHQJ-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.68
Rot. Bonds3

About N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine

N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine (PubChem CID 136541678) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine
PubChem CID136541678
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine
SMILESCN(CC1CCS(=O)(=O)CC1)c1ccn(C)n1
InChIInChI=1S/C11H19N3O2S/c1-13(11-3-6-14(2)12-11)9-10-4-7-17(15,16)8-5-10/h3,6,10H,4-5,7-9H2,1-2H3
InChIKeyXFKDDZGAEBUHQJ-UHFFFAOYSA-N
XLogP0.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine (CID 136541678) is N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine is CN(CC1CCS(=O)(=O)CC1)c1ccn(C)n1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine?
The InChIKey is XFKDDZGAEBUHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-13(11-3-6-14(2)12-11)9-10-4-7-17(15,16)8-5-10/h3,6,10H,4-5,7-9H2,1-2H3.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine?
N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine has a molecular weight of 257.36 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine is sourced from PubChem (CID 136541678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).