N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine

C10H17N3S — CID 103647744

IUPACN-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1cnn(C)c1
InChIInChI=1S/C10H17N3S/c1-3-5-14-6-4-11-7-10-8-12-13(2)9-10/h3,8-9,11H,1,4-7H2,2H3
InChIKeyGYFSRRKFVGDTDK-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.43
Rot. Bonds7

About N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 103647744) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID103647744
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1cnn(C)c1
InChIInChI=1S/C10H17N3S/c1-3-5-14-6-4-11-7-10-8-12-13(2)9-10/h3,8-9,11H,1,4-7H2,2H3
InChIKeyGYFSRRKFVGDTDK-UHFFFAOYSA-N
XLogP1.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115768938
N-[(1-methylpyrazol-4-yl)methyl]hept-6-en-1-amine
CID 107006664
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
(E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 107899772
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
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
N-[(1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28600272
2-(3-methylbutoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 61483675
2-(cyclopenten-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115762905
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine (CID 103647744) is N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1cnn(C)c1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is GYFSRRKFVGDTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-3-5-14-6-4-11-7-10-8-12-13(2)9-10/h3,8-9,11H,1,4-7H2,2H3.
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 211.33 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 103647744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).