2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine

C9H17N3S — CID 19621105

IUPAC2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine
SMILESCCn1ncc(CSCCN)c1C
InChIInChI=1S/C9H17N3S/c1-3-12-8(2)9(6-11-12)7-13-5-4-10/h6H,3-5,7,10H2,1-2H3
InChIKeyJUEFYUKFNZEKMS-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.40
Rot. Bonds5

About 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine

2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine (PubChem CID 19621105) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine
PubChem CID19621105
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine
SMILESCCn1ncc(CSCCN)c1C
InChIInChI=1S/C9H17N3S/c1-3-12-8(2)9(6-11-12)7-13-5-4-10/h6H,3-5,7,10H2,1-2H3
InChIKeyJUEFYUKFNZEKMS-UHFFFAOYSA-N
XLogP1.40
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethyl-5-methylpyrazol-4-yl)acetonitrile
CID 66097014
(1-ethyl-5-fluoropyrazol-4-yl)methanamine
CID 115011510
1-ethyl-5-methylpyrazole-4-thiol
CID 66098686
2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine
CID 82158205
[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
CID 63278852
[1-ethyl-5-(2-methylpropyl)pyrazol-4-yl]methanamine
CID 105439736
[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanamine
CID 66440321
N'-[(5-methyl-1-propylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 19621010
2-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine
CID 13011248
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]butanamide
CID 19290534
(1S)-1-(1-ethyl-5-methylpyrazol-4-yl)propan-1-amine
CID 30491833
[1-ethyl-5-(3-methylphenyl)pyrazol-4-yl]methanamine
CID 105469022

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine (CID 19621105) is 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine is CCn1ncc(CSCCN)c1C.
What is the InChIKey of 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine?
The InChIKey is JUEFYUKFNZEKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-3-12-8(2)9(6-11-12)7-13-5-4-10/h6H,3-5,7,10H2,1-2H3.
What are the key properties of 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine?
2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine has a molecular weight of 199.32 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5-methylpyrazol-4-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 19621105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).