2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine

C13H25N3OS — CID 114654035

IUPAC2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
SMILESCCNC(CSC(C)CC)c1c(OC)cnn1C
InChIInChI=1S/C13H25N3OS/c1-6-10(3)18-9-11(14-7-2)13-12(17-5)8-15-16(13)4/h8,10-11,14H,6-7,9H2,1-5H3
InChIKeyLNJONRQWLZZSRX-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.61
Rot. Bonds8

About 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine

2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine (PubChem CID 114654035) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
PubChem CID114654035
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
SMILESCCNC(CSC(C)CC)c1c(OC)cnn1C
InChIInChI=1S/C13H25N3OS/c1-6-10(3)18-9-11(14-7-2)13-12(17-5)8-15-16(13)4/h8,10-11,14H,6-7,9H2,1-5H3
InChIKeyLNJONRQWLZZSRX-UHFFFAOYSA-N
XLogP2.61
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)hexan-1-amine
CID 105046940
2-cyclopentylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 114654144
N-ethyl-2-(2-fluorophenyl)sulfanyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 114656065
N-[1-(4-methoxy-1-methylpyrazol-5-yl)-2-propylsulfanylethyl]propan-1-amine
CID 114653618
3-cyclopentyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)propan-1-amine
CID 105047094
N-ethyl-2-(2-fluorophenyl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 114648626
1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylpentan-1-amine
CID 114657456
[2-butan-2-ylsulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethyl]hydrazine
CID 105227220
N-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-propylsulfanylethanamine
CID 114653589
N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)-2-(3-methoxyphenyl)ethanamine
CID 114648370
N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)-2,2-dimethylbutan-1-amine
CID 105047085
1-(4-methoxy-1-methylpyrazol-5-yl)-2-methyl-N-propylbutan-1-amine
CID 114651756

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine?
The IUPAC name of 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine (CID 114654035) is 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine?
The canonical SMILES for 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine is CCNC(CSC(C)CC)c1c(OC)cnn1C.
What is the InChIKey of 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine?
The InChIKey is LNJONRQWLZZSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-6-10(3)18-9-11(14-7-2)13-12(17-5)8-15-16(13)4/h8,10-11,14H,6-7,9H2,1-5H3.
What are the key properties of 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine?
2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine has a molecular weight of 271.43 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 114654035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).