2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine

C15H19N3S — CID 102672179

IUPAC2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine
SMILESCC1SCCC1NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C15H19N3S/c1-11-14(7-9-19-11)16-10-12-2-4-13(5-3-12)15-6-8-17-18-15/h2-6,8,11,14,16H,7,9-10H2,1H3,(H,17,18)
InChIKeyXLOSKPVNCQTRBU-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.06
Rot. Bonds4

About 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine

2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine (PubChem CID 102672179) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine
PubChem CID102672179
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine
SMILESCC1SCCC1NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C15H19N3S/c1-11-14(7-9-19-11)16-10-12-2-4-13(5-3-12)15-6-8-17-18-15/h2-6,8,11,14,16H,7,9-10H2,1H3,(H,17,18)
InChIKeyXLOSKPVNCQTRBU-UHFFFAOYSA-N
XLogP3.06
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine?
The IUPAC name of 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine (CID 102672179) is 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine.
What is the SMILES notation for 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine?
The canonical SMILES for 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine is CC1SCCC1NCc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine?
The InChIKey is XLOSKPVNCQTRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-11-14(7-9-19-11)16-10-12-2-4-13(5-3-12)15-6-8-17-18-15/h2-6,8,11,14,16H,7,9-10H2,1H3,(H,17,18).
What are the key properties of 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine?
2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine has a molecular weight of 273.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine is sourced from PubChem (CID 102672179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).