2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine

C12H23N3S — CID 115656668

IUPAC2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ccn(C)n1)SC
InChIInChI=1S/C12H23N3S/c1-5-12(6-2,16-4)10-13-9-11-7-8-15(3)14-11/h7-8,13H,5-6,9-10H2,1-4H3
InChIKeyNSYDSQGEVUMOBB-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.43
Rot. Bonds7

About 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine

2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine (PubChem CID 115656668) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine.

Molecular Properties

Compound Name2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine
PubChem CID115656668
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1ccn(C)n1)SC
InChIInChI=1S/C12H23N3S/c1-5-12(6-2,16-4)10-13-9-11-7-8-15(3)14-11/h7-8,13H,5-6,9-10H2,1-4H3
InChIKeyNSYDSQGEVUMOBB-UHFFFAOYSA-N
XLogP2.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2,2-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82872132
2-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 78957770
2-[(1-methylpyrazol-3-yl)methylamino]acetonitrile
CID 82881600
N-(2-methylbutan-2-yl)-2-[(1-methylpyrazol-3-yl)methylamino]acetamide
CID 82881591
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82871684
1-(1-methylpyrazol-3-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884404
2-ethyl-2-[(1-methylpyrazol-3-yl)methylamino]propane-1,3-diol
CID 115876423
2-ethylsulfonyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78924573
N-ethyl-2,2-dimethyl-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 82871999
N',N'-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 78923359
2,2-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 103699639
N-[(5-ethylfuran-2-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882280

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine?
The IUPAC name of 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine (CID 115656668) is 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine.
What is the SMILES notation for 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine?
The canonical SMILES for 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine is CCC(CC)(CNCc1ccn(C)n1)SC.
What is the InChIKey of 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine?
The InChIKey is NSYDSQGEVUMOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-5-12(6-2,16-4)10-13-9-11-7-8-15(3)14-11/h7-8,13H,5-6,9-10H2,1-4H3.
What are the key properties of 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine?
2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]-2-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115656668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).