N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine

C14H17N3S — CID 61168288

IUPACN-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine
SMILESc1ccc(-n2cccn2)c(CNC2CCSC2)c1
InChIInChI=1S/C14H17N3S/c1-2-5-14(17-8-3-7-16-17)12(4-1)10-15-13-6-9-18-11-13/h1-5,7-8,13,15H,6,9-11H2
InChIKeyORBJXIQOLODBPO-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.47
Rot. Bonds4

About N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine

N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine (PubChem CID 61168288) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine
PubChem CID61168288
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine
SMILESc1ccc(-n2cccn2)c(CNC2CCSC2)c1
InChIInChI=1S/C14H17N3S/c1-2-5-14(17-8-3-7-16-17)12(4-1)10-15-13-6-9-18-11-13/h1-5,7-8,13,15H,6,9-11H2
InChIKeyORBJXIQOLODBPO-UHFFFAOYSA-N
XLogP2.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine (CID 61168288) is N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine is c1ccc(-n2cccn2)c(CNC2CCSC2)c1.
What is the InChIKey of N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine?
The InChIKey is ORBJXIQOLODBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-2-5-14(17-8-3-7-16-17)12(4-1)10-15-13-6-9-18-11-13/h1-5,7-8,13,15H,6,9-11H2.
What are the key properties of N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine?
N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine has a molecular weight of 259.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 61168288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).