1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine

C12H21N3O2S — CID 115858133

IUPAC1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
SMILESCCn1nccc1C(NC)C1CCCCS1(=O)=O
InChIInChI=1S/C12H21N3O2S/c1-3-15-10(7-8-14-15)12(13-2)11-6-4-5-9-18(11,16)17/h7-8,11-13H,3-6,9H2,1-2H3
InChIKeyCCCXYXLIUXWVSK-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.13
Rot. Bonds4

About 1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine

1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine (PubChem CID 115858133) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
PubChem CID115858133
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
SMILESCCn1nccc1C(NC)C1CCCCS1(=O)=O
InChIInChI=1S/C12H21N3O2S/c1-3-15-10(7-8-14-15)12(13-2)11-6-4-5-9-18(11,16)17/h7-8,11-13H,3-6,9H2,1-2H3
InChIKeyCCCXYXLIUXWVSK-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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Related Compounds

1-cyclopentyl-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 63976376
1-(7-bicyclo[4.1.0]heptanyl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 115857909
1-(2-ethylpyrazol-3-yl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 65423027
1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine
CID 115860039
[7-bicyclo[4.1.0]heptanyl-(2-ethylpyrazol-3-yl)methyl]hydrazine
CID 105307270
1-(2,3-dihydro-1H-inden-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 65410721
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
2-cyclopropyl-1-(2-ethylpyrazol-3-yl)-N-methylpropan-1-amine
CID 115858181
1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115852209
[(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105337213
1-(2-ethylpyrazol-3-yl)-N-methyl-1-(4-methylmorpholin-2-yl)methanamine
CID 79092954
1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 104988457

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine (CID 115858133) is 1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine is CCn1nccc1C(NC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine?
The InChIKey is CCCXYXLIUXWVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-15-10(7-8-14-15)12(13-2)11-6-4-5-9-18(11,16)17/h7-8,11-13H,3-6,9H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine?
1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine 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-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine is sourced from PubChem (CID 115858133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).