2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol

C7H13N3S — CID 139923556

IUPAC2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol
SMILESCN(CCS)Cc1cn[nH]c1
InChIInChI=1S/C7H13N3S/c1-10(2-3-11)6-7-4-8-9-5-7/h4-5,11H,2-3,6H2,1H3,(H,8,9)
InChIKeyRGJDBYJTFASKIO-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.77
Rot. Bonds4

About 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol

2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol (PubChem CID 139923556) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol.

Molecular Properties

Compound Name2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol
PubChem CID139923556
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol
SMILESCN(CCS)Cc1cn[nH]c1
InChIInChI=1S/C7H13N3S/c1-10(2-3-11)6-7-4-8-9-5-7/h4-5,11H,2-3,6H2,1H3,(H,8,9)
InChIKeyRGJDBYJTFASKIO-UHFFFAOYSA-N
XLogP0.77
TPSA31.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol?
The IUPAC name of 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol (CID 139923556) is 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol.
What is the SMILES notation for 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol?
The canonical SMILES for 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol is CN(CCS)Cc1cn[nH]c1.
What is the InChIKey of 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol?
The InChIKey is RGJDBYJTFASKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-10(2-3-11)6-7-4-8-9-5-7/h4-5,11H,2-3,6H2,1H3,(H,8,9).
What are the key properties of 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol?
2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol has a molecular weight of 171.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1H-pyrazol-4-ylmethyl)amino]ethanethiol is sourced from PubChem (CID 139923556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).