N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine

C11H19N3S — CID 106937386

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine
SMILESC=Cn1cc(CNC(CC)CSC)cn1
InChIInChI=1S/C11H19N3S/c1-4-11(9-15-3)12-6-10-7-13-14(5-2)8-10/h5,7-8,11-12H,2,4,6,9H2,1,3H3
InChIKeyFKIVZFPUNBWVRB-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.21
Rot. Bonds7

About N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine

N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 106937386) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine
PubChem CID106937386
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine
SMILESC=Cn1cc(CNC(CC)CSC)cn1
InChIInChI=1S/C11H19N3S/c1-4-11(9-15-3)12-6-10-7-13-14(5-2)8-10/h5,7-8,11-12H,2,4,6,9H2,1,3H3
InChIKeyFKIVZFPUNBWVRB-UHFFFAOYSA-N
XLogP2.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]-1-ethylsulfanylpropan-2-amine
CID 106937397
N-[(1-ethenylpyrazol-4-yl)methyl]-4-methylhexan-2-amine
CID 106936984
3-[(1-ethenylpyrazol-4-yl)methylamino]butan-1-ol
CID 106937227
2-N-[(1-ethenylpyrazol-4-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 106937204
N-[(1-ethenylpyrazol-4-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 106936694
1-cyclopropyl-N-[(1-ethenylpyrazol-4-yl)methyl]propan-2-amine
CID 106936896
N-[(1-ethenylpyrazol-4-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 106936396
N-[(1-ethenylpyrazol-4-yl)methyl]-3-ethylpentan-3-amine
CID 106936949
N-[(1-ethenylpyrazol-4-yl)methyl]hydroxylamine
CID 106937175
methyl 2-[(1-ethenylpyrazol-4-yl)methylamino]propanoate
CID 106936687
3-[(1-ethenylpyrazol-4-yl)methylamino]butanamide
CID 106937399
methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate
CID 106936086

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine (CID 106937386) is N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine is C=Cn1cc(CNC(CC)CSC)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is FKIVZFPUNBWVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-4-11(9-15-3)12-6-10-7-13-14(5-2)8-10/h5,7-8,11-12H,2,4,6,9H2,1,3H3.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine?
N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 225.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 106937386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).