1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine

C12H21N3O2S — CID 64772175

IUPAC1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine
SMILESCC(C)n1ccc(CNC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N3O2S/c1-10(2)15-6-5-11(14-15)8-13-12-4-3-7-18(16,17)9-12/h5-6,10,12-13H,3-4,7-9H2,1-2H3
InChIKeyBOCJAXQUCPDUAT-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.13
Rot. Bonds4

About 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine

1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine (PubChem CID 64772175) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine
PubChem CID64772175
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine
SMILESCC(C)n1ccc(CNC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N3O2S/c1-10(2)15-6-5-11(14-15)8-13-12-4-3-7-18(16,17)9-12/h5-6,10,12-13H,3-4,7-9H2,1-2H3
InChIKeyBOCJAXQUCPDUAT-UHFFFAOYSA-N
XLogP1.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine?
The IUPAC name of 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine (CID 64772175) is 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine is CC(C)n1ccc(CNC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine?
The InChIKey is BOCJAXQUCPDUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-10(2)15-6-5-11(14-15)8-13-12-4-3-7-18(16,17)9-12/h5-6,10,12-13H,3-4,7-9H2,1-2H3.
What are the key properties of 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine?
1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine has a molecular weight of 271.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine is sourced from PubChem (CID 64772175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).