N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine

C13H17N3S — CID 65142083

IUPACN-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine
SMILESCNC(CSc1ccccc1)c1cnn(C)c1
InChIInChI=1S/C13H17N3S/c1-14-13(11-8-15-16(2)9-11)10-17-12-6-4-3-5-7-12/h3-9,13-14H,10H2,1-2H3
InChIKeyABIKXAUAGJWMGQ-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.47
Rot. Bonds5

About N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine

N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine (PubChem CID 65142083) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine
PubChem CID65142083
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine
SMILESCNC(CSc1ccccc1)c1cnn(C)c1
InChIInChI=1S/C13H17N3S/c1-14-13(11-8-15-16(2)9-11)10-17-12-6-4-3-5-7-12/h3-9,13-14H,10H2,1-2H3
InChIKeyABIKXAUAGJWMGQ-UHFFFAOYSA-N
XLogP2.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(3-methylphenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 66088931
[2-(4-bromophenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105235895
[2-(3-methylphenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105237107
N-methyl-2-(2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanamine
CID 43485902
2-cyclohexylsulfanyl-N-methyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 65140108
[2-(2-methylphenyl)sulfanyl-1-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105237349
2-(1,3-dioxolan-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 103546459
N-methyl-1,3-bis(1-methylpyrazol-4-yl)propan-1-amine
CID 103010532
1-(2,4-dimethylphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64628158
N-methyl-2-(1-methylbenzimidazol-2-yl)-1-(1-methylpyrazol-4-yl)ethanamine
CID 79750179
N-methyl-1-(1-methylpyrazol-4-yl)-2-(oxolan-3-yl)ethanamine
CID 103986903
2-cyclohexyl-N-methyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 43485883

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine?
The IUPAC name of N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine (CID 65142083) is N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine.
What is the SMILES notation for N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine?
The canonical SMILES for N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine is CNC(CSc1ccccc1)c1cnn(C)c1.
What is the InChIKey of N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine?
The InChIKey is ABIKXAUAGJWMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-14-13(11-8-15-16(2)9-11)10-17-12-6-4-3-5-7-12/h3-9,13-14H,10H2,1-2H3.
What are the key properties of N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine?
N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(1-methylpyrazol-4-yl)-2-phenylsulfanylethanamine is sourced from PubChem (CID 65142083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).