2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C11H21N3S — CID 115768938

IUPAC2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)CSCCNCc1cnn(C)c1
InChIInChI=1S/C11H21N3S/c1-10(2)9-15-5-4-12-6-11-7-13-14(3)8-11/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeySZFIBPZAKBJORI-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.90
Rot. Bonds7

About 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 115768938) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID115768938
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)CSCCNCc1cnn(C)c1
InChIInChI=1S/C11H21N3S/c1-10(2)9-15-5-4-12-6-11-7-13-14(3)8-11/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeySZFIBPZAKBJORI-UHFFFAOYSA-N
XLogP1.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.90
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-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647744
2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 61483675
N-[(1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28600272
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 115768928
(2R)-3-[(1-methylpyrazol-4-yl)methylamino]propane-1,2-diol
CID 165487520
N-[(4-fluorophenyl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 115768988
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride
CID 126966638
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 107319921
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 61349630
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
N-(2-methylpropyl)-2-[(1-methylpyrazol-4-yl)methylamino]acetamide
CID 61349855

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 115768938) is 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is CC(C)CSCCNCc1cnn(C)c1.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is SZFIBPZAKBJORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-10(2)9-15-5-4-12-6-11-7-13-14(3)8-11/h7-8,10,12H,4-6,9H2,1-3H3.
What are the key properties of 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 227.38 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115768938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).