N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine

C11H15N3OS — CID 62580322

IUPACN-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCn1cc(SCCNCc2ccco2)cn1
InChIInChI=1S/C11H15N3OS/c1-14-9-11(8-13-14)16-6-4-12-7-10-3-2-5-15-10/h2-3,5,8-9,12H,4,6-7H2,1H3
InChIKeyFTXPYEMGFCAGDB-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.89
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine

N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine (PubChem CID 62580322) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
PubChem CID62580322
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC NameN-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
SMILESCn1cc(SCCNCc2ccco2)cn1
InChIInChI=1S/C11H15N3OS/c1-14-9-11(8-13-14)16-6-4-12-7-10-3-2-5-15-10/h2-3,5,8-9,12H,4,6-7H2,1H3
InChIKeyFTXPYEMGFCAGDB-UHFFFAOYSA-N
XLogP1.89
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 62581043
2-(3,4-dimethylphenyl)sulfanyl-N-(furan-2-ylmethyl)ethanamine
CID 60664141
N',N'-dimethyl-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]propane-1,3-diamine
CID 62580142
N-(furan-2-ylmethyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 113298812
2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
CID 62581388
N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline
CID 62582126
3-fluoro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
CID 62580140
3-(aziridin-1-yl)-N-(furan-2-ylmethyl)propan-1-amine
CID 22213998
N,N'-bis(furan-2-ylmethyl)pentane-1,5-diamine
CID 170781680
N-(furan-2-ylmethyl)-1-(2-methylpyrazol-3-yl)methanamine
CID 19626581
2-(2,4-difluorophenyl)sulfanyl-N-(furan-2-ylmethyl)ethanamine
CID 55092341
2-(4,4-diethylpiperidin-1-yl)-N-(furan-2-ylmethyl)ethanamine
CID 63163129

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The IUPAC name of N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine (CID 62580322) is N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine is Cn1cc(SCCNCc2ccco2)cn1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
The InChIKey is FTXPYEMGFCAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-14-9-11(8-13-14)16-6-4-12-7-10-3-2-5-15-10/h2-3,5,8-9,12H,4,6-7H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine?
N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine has a molecular weight of 237.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine is sourced from PubChem (CID 62580322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).