N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine

C10H17N3S — CID 106425228

IUPACN-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine
SMILESC=CCSCCNC(C)c1ccn[nH]1
InChIInChI=1S/C10H17N3S/c1-3-7-14-8-6-11-9(2)10-4-5-12-13-10/h3-5,9,11H,1,6-8H2,2H3,(H,12,13)
InChIKeyVTRLANFEBVVXRU-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.98
Rot. Bonds7

About N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine

N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine (PubChem CID 106425228) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine
PubChem CID106425228
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC NameN-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine
SMILESC=CCSCCNC(C)c1ccn[nH]1
InChIInChI=1S/C10H17N3S/c1-3-7-14-8-6-11-9(2)10-4-5-12-13-10/h3-5,9,11H,1,6-8H2,2H3,(H,12,13)
InChIKeyVTRLANFEBVVXRU-UHFFFAOYSA-N
XLogP1.98
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(2-prop-2-enylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 115889029
1-(4-iodophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106425830
1-(4-chlorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115889012
N-(2-prop-2-enylsulfanylethyl)-1-thiophen-2-ylethanamine
CID 115889063
N-(2-ethoxyethyl)-1-(1H-pyrazol-5-yl)ethanamine
CID 60973145
1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 113352661
1-(5-fluoro-2-pyridinyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115889052
1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115667995
1-(2,4-dichlorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106425193
4,4,4-trifluoro-N-[1-(1H-pyrazol-5-yl)ethyl]butan-1-amine
CID 115516187
1-methoxy-4-[1-(1H-pyrazol-5-yl)ethylamino]butan-2-ol
CID 106244935
(1S)-N-benzyl-1-(1H-pyrazol-5-yl)ethanamine
CID 93389562

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine?
The IUPAC name of N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine (CID 106425228) is N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine.
What is the SMILES notation for N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine?
The canonical SMILES for N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine is C=CCSCCNC(C)c1ccn[nH]1.
What is the InChIKey of N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine?
The InChIKey is VTRLANFEBVVXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-3-7-14-8-6-11-9(2)10-4-5-12-13-10/h3-5,9,11H,1,6-8H2,2H3,(H,12,13).
What are the key properties of N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine?
N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine has a molecular weight of 211.33 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enylsulfanylethyl)-1-(1H-pyrazol-5-yl)ethanamine is sourced from PubChem (CID 106425228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).