N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine

C9H15N3O2S — CID 43534710

IUPACN-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine
SMILESCn1cc(NC2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C9H15N3O2S/c1-12-7-9(6-10-12)11-8-2-4-15(13,14)5-3-8/h6-8,11H,2-5H2,1H3
InChIKeySORPPZYCXZLJMB-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.41
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine

N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine (PubChem CID 43534710) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine
PubChem CID43534710
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine
SMILESCn1cc(NC2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C9H15N3O2S/c1-12-7-9(6-10-12)11-8-2-4-15(13,14)5-3-8/h6-8,11H,2-5H2,1H3
InChIKeySORPPZYCXZLJMB-UHFFFAOYSA-N
XLogP0.41
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.41
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-methylpyrazol-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine (CID 43534710) is N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine is Cn1cc(NC2CCS(=O)(=O)CC2)cn1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine?
The InChIKey is SORPPZYCXZLJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-12-7-9(6-10-12)11-8-2-4-15(13,14)5-3-8/h6-8,11H,2-5H2,1H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine?
N-(1,1-dioxothian-4-yl)-1-methylpyrazol-4-amine has a molecular weight of 229.30 g/mol, XLogP of 0.41, 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-methylpyrazol-4-amine is sourced from PubChem (CID 43534710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).