2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine

C11H19N3S — CID 80600411

IUPAC2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine
SMILESc1cnn(CCNCC2CCCCS2)c1
InChIInChI=1S/C11H19N3S/c1-2-9-15-11(4-1)10-12-6-8-14-7-3-5-13-14/h3,5,7,11-12H,1-2,4,6,8-10H2
InChIKeyUJYJQJQKKOPHCZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.76
Rot. Bonds5

About 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine

2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine (PubChem CID 80600411) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine
PubChem CID80600411
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine
SMILESc1cnn(CCNCC2CCCCS2)c1
InChIInChI=1S/C11H19N3S/c1-2-9-15-11(4-1)10-12-6-8-14-7-3-5-13-14/h3,5,7,11-12H,1-2,4,6,8-10H2
InChIKeyUJYJQJQKKOPHCZ-UHFFFAOYSA-N
XLogP1.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine?
The IUPAC name of 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine (CID 80600411) is 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine?
The canonical SMILES for 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine is c1cnn(CCNCC2CCCCS2)c1.
What is the InChIKey of 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine?
The InChIKey is UJYJQJQKKOPHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-2-9-15-11(4-1)10-12-6-8-14-7-3-5-13-14/h3,5,7,11-12H,1-2,4,6,8-10H2.
What are the key properties of 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine?
2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine has a molecular weight of 225.36 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-N-(thian-2-ylmethyl)ethanamine is sourced from PubChem (CID 80600411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).