2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine

C17H25N3S — CID 103702185

IUPAC2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
SMILESCCC(CC)(CNCc1cnn(-c2ccccc2)c1)SC
InChIInChI=1S/C17H25N3S/c1-4-17(5-2,21-3)14-18-11-15-12-19-20(13-15)16-9-7-6-8-10-16/h6-10,12-13,18H,4-5,11,14H2,1-3H3
InChIKeyOVFTWYKFMHVDTK-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.88
Rot. Bonds8

About 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine

2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine (PubChem CID 103702185) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
PubChem CID103702185
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
SMILESCCC(CC)(CNCc1cnn(-c2ccccc2)c1)SC
InChIInChI=1S/C17H25N3S/c1-4-17(5-2,21-3)14-18-11-15-12-19-20(13-15)16-9-7-6-8-10-16/h6-10,12-13,18H,4-5,11,14H2,1-3H3
InChIKeyOVFTWYKFMHVDTK-UHFFFAOYSA-N
XLogP3.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
1-(3-methylphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 28663771
2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 60668857
2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 61169682
1-phenyl-4-propylpyrazole
CID 12902534
N-[(1-phenylpyrazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 54896941
2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid
CID 122128328
N-[(1-phenylpyrazol-4-yl)methyl]propane-1-sulfonamide
CID 61383755
4-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-2-amine
CID 115640103

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine (CID 103702185) is 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine is CCC(CC)(CNCc1cnn(-c2ccccc2)c1)SC.
What is the InChIKey of 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine?
The InChIKey is OVFTWYKFMHVDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-4-17(5-2,21-3)14-18-11-15-12-19-20(13-15)16-9-7-6-8-10-16/h6-10,12-13,18H,4-5,11,14H2,1-3H3.
What are the key properties of 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine?
2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine has a molecular weight of 303.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 103702185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).