1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine

C14H25N3O2S — CID 64801230

IUPAC1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine
SMILESCCC(CC)n1ccc(CNC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C14H25N3O2S/c1-3-14(4-2)17-8-5-13(16-17)11-15-12-6-9-20(18,19)10-7-12/h5,8,12,14-15H,3-4,6-7,9-11H2,1-2H3
InChIKeyFXWDMTTVUSHQMN-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.91
Rot. Bonds6

About 1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine

1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine (PubChem CID 64801230) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine
PubChem CID64801230
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine
SMILESCCC(CC)n1ccc(CNC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C14H25N3O2S/c1-3-14(4-2)17-8-5-13(16-17)11-15-12-6-9-20(18,19)10-7-12/h5,8,12,14-15H,3-4,6-7,9-11H2,1-2H3
InChIKeyFXWDMTTVUSHQMN-UHFFFAOYSA-N
XLogP1.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclopentan-1-amine
CID 114545880
4-[(1-pentan-3-ylpyrazol-3-yl)methylamino]pyrrolidin-2-one
CID 106189038
1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine
CID 64772175
2,2,3,3-tetramethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclopropan-1-amine
CID 79359126
1,1-dicyclopropyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]methanamine
CID 64800483
3-ethyl-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclopentan-1-amine
CID 64921580
2,3-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 64799094
N-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclobutanamine
CID 64771100
(1S)-1-cyclohexyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81384939
1-(cyclopropylamino)-2-methyl-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-ol
CID 66038687
2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 106365166
N-[(1-propan-2-ylpyrazol-3-yl)methyl]cycloheptanamine
CID 64687559

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine (CID 64801230) is 1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine is CCC(CC)n1ccc(CNC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine?
The InChIKey is FXWDMTTVUSHQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-3-14(4-2)17-8-5-13(16-17)11-15-12-6-9-20(18,19)10-7-12/h5,8,12,14-15H,3-4,6-7,9-11H2,1-2H3.
What are the key properties of 1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine?
1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine has a molecular weight of 299.44 g/mol, XLogP of 1.91, 6 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-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine is sourced from PubChem (CID 64801230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).