5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine

C12H22N4O2S — CID 66018202

IUPAC5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NC2CCS(=O)(=O)CC2)c1N
InChIInChI=1S/C12H22N4O2S/c1-8(2)11-10(13)12(16(3)15-11)14-9-4-6-19(17,18)7-5-9/h8-9,14H,4-7,13H2,1-3H3
InChIKeySEZWVWHKKVJFQU-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.11
Rot. Bonds3

About 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine

5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine (PubChem CID 66018202) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
PubChem CID66018202
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NC2CCS(=O)(=O)CC2)c1N
InChIInChI=1S/C12H22N4O2S/c1-8(2)11-10(13)12(16(3)15-11)14-9-4-6-19(17,18)7-5-9/h8-9,14H,4-7,13H2,1-3H3
InChIKeySEZWVWHKKVJFQU-UHFFFAOYSA-N
XLogP1.11
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine (CID 66018202) is 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine is CC(C)c1nn(C)c(NC2CCS(=O)(=O)CC2)c1N.
What is the InChIKey of 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is SEZWVWHKKVJFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-8(2)11-10(13)12(16(3)15-11)14-9-4-6-19(17,18)7-5-9/h8-9,14H,4-7,13H2,1-3H3.
What are the key properties of 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine?
5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 286.40 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothian-4-yl)-1-methyl-3-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 66018202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).