3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine

C9H17N3S — CID 116503863

IUPAC3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine
SMILESCCSCCCNCc1cn[nH]c1
InChIInChI=1S/C9H17N3S/c1-2-13-5-3-4-10-6-9-7-11-12-8-9/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeySWHXWYGHAFRXKN-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.64
Rot. Bonds7

About 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine

3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine (PubChem CID 116503863) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine
PubChem CID116503863
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine
SMILESCCSCCCNCc1cn[nH]c1
InChIInChI=1S/C9H17N3S/c1-2-13-5-3-4-10-6-9-7-11-12-8-9/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeySWHXWYGHAFRXKN-UHFFFAOYSA-N
XLogP1.64
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine?
The IUPAC name of 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine (CID 116503863) is 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine is CCSCCCNCc1cn[nH]c1.
What is the InChIKey of 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine?
The InChIKey is SWHXWYGHAFRXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-2-13-5-3-4-10-6-9-7-11-12-8-9/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine?
3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine has a molecular weight of 199.32 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-(1H-pyrazol-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 116503863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).