1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine

C9H15N3O2S — CID 60999678

IUPAC1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine
SMILESO=S1(=O)CCC(NCc2cn[nH]c2)CC1
InChIInChI=1S/C9H15N3O2S/c13-15(14)3-1-9(2-4-15)10-5-8-6-11-12-7-8/h6-7,9-10H,1-5H2,(H,11,12)
InChIKeyXYAXFSVBOHTGEH-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.08
Rot. Bonds3

About 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine

1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine (PubChem CID 60999678) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine
PubChem CID60999678
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine
SMILESO=S1(=O)CCC(NCc2cn[nH]c2)CC1
InChIInChI=1S/C9H15N3O2S/c13-15(14)3-1-9(2-4-15)10-5-8-6-11-12-7-8/h6-7,9-10H,1-5H2,(H,11,12)
InChIKeyXYAXFSVBOHTGEH-UHFFFAOYSA-N
XLogP0.08
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine?
The IUPAC name of 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine (CID 60999678) is 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine is O=S1(=O)CCC(NCc2cn[nH]c2)CC1.
What is the InChIKey of 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine?
The InChIKey is XYAXFSVBOHTGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c13-15(14)3-1-9(2-4-15)10-5-8-6-11-12-7-8/h6-7,9-10H,1-5H2,(H,11,12).
What are the key properties of 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine?
1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine has a molecular weight of 229.30 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-4-amine is sourced from PubChem (CID 60999678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).