2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine

C12H23N3S — CID 115767802

IUPAC2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1c(CNCCSC(C)(C)C)cnn1C
InChIInChI=1S/C12H23N3S/c1-10-11(9-14-15(10)5)8-13-6-7-16-12(2,3)4/h9,13H,6-8H2,1-5H3
InChIKeyAVAFXIUXHHPPMZ-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.35
Rot. Bonds5

About 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine

2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 115767802) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID115767802
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1c(CNCCSC(C)(C)C)cnn1C
InChIInChI=1S/C12H23N3S/c1-10-11(9-14-15(10)5)8-13-6-7-16-12(2,3)4/h9,13H,6-8H2,1-5H3
InChIKeyAVAFXIUXHHPPMZ-UHFFFAOYSA-N
XLogP2.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103851304
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 114138993
3-cyclopropyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 115767982
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
CID 103851543
1-(4-tert-butylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103851453
N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethyl]acetamide
CID 79579132
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,3-dimethylbut-1-en-2-amine
CID 118118791
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-N-methylethanesulfonamide
CID 102675063
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694434
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 126964678
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylethanamine
CID 79578789

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine (CID 115767802) is 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine is Cc1c(CNCCSC(C)(C)C)cnn1C.
What is the InChIKey of 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is AVAFXIUXHHPPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-10-11(9-14-15(10)5)8-13-6-7-16-12(2,3)4/h9,13H,6-8H2,1-5H3.
What are the key properties of 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 241.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115767802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).