N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine

C11H19N3O2S — CID 43511631

IUPACN-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine
SMILESCc1nn(C)c(C)c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H19N3O2S/c1-8-11(9(2)14(3)13-8)12-10-4-6-17(15,16)7-5-10/h10,12H,4-7H2,1-3H3
InChIKeyVWGJFYUGAAEXJX-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.03
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine

N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine (PubChem CID 43511631) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine
PubChem CID43511631
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine
SMILESCc1nn(C)c(C)c1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H19N3O2S/c1-8-11(9(2)14(3)13-8)12-10-4-6-17(15,16)7-5-10/h10,12H,4-7H2,1-3H3
InChIKeyVWGJFYUGAAEXJX-UHFFFAOYSA-N
XLogP1.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine (CID 43511631) is N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine is Cc1nn(C)c(C)c1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine?
The InChIKey is VWGJFYUGAAEXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8-11(9(2)14(3)13-8)12-10-4-6-17(15,16)7-5-10/h10,12H,4-7H2,1-3H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine?
N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine has a molecular weight of 257.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-1,3,5-trimethylpyrazol-4-amine is sourced from PubChem (CID 43511631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).