N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine

C9H17N3S — CID 63966878

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine
SMILESCCn1cc(CNCCSC)cn1
InChIInChI=1S/C9H17N3S/c1-3-12-8-9(7-11-12)6-10-4-5-13-2/h7-8,10H,3-6H2,1-2H3
InChIKeyBBWZOPOMLMVTIV-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.36
Rot. Bonds6

About N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine

N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine (PubChem CID 63966878) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine
PubChem CID63966878
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine
SMILESCCn1cc(CNCCSC)cn1
InChIInChI=1S/C9H17N3S/c1-3-12-8-9(7-11-12)6-10-4-5-13-2/h7-8,10H,3-6H2,1-2H3
InChIKeyBBWZOPOMLMVTIV-UHFFFAOYSA-N
XLogP1.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.36
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

2-[(1-ethylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115711495
1-(1-ethylpyrazol-4-yl)-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 122166789
N-[(1-ethylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 62126512
N-[(1-ethylpyrazol-4-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 62125827
4-[(1-ethylpyrazol-4-yl)methylamino]butanamide
CID 62126521
4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenol
CID 19627439
2-[(1-ethylpyrazol-4-yl)methylamino]-N-propylacetamide
CID 62125646
N'-cyclopropyl-N-[(1-ethylpyrazol-4-yl)methyl]-N'-methylethane-1,2-diamine
CID 62977038
N-[(1-ethylpyrazol-4-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63243485
N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine
CID 71855436
N-[(1-ethylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 62126706
N-ethyl-1-(1-ethylpyrazol-4-yl)-4-methylsulfanylbutan-2-amine
CID 105114746

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine (CID 63966878) is N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine is CCn1cc(CNCCSC)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine?
The InChIKey is BBWZOPOMLMVTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-3-12-8-9(7-11-12)6-10-4-5-13-2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine?
N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine has a molecular weight of 199.32 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 63966878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).