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

C14H17N3S — CID 61240401

IUPACN-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine
SMILESc1cc(-c2ccc(CNC3CCSC3)cc2)[nH]n1
InChIInChI=1S/C14H17N3S/c1-3-12(14-5-7-16-17-14)4-2-11(1)9-15-13-6-8-18-10-13/h1-5,7,13,15H,6,8-10H2,(H,16,17)
InChIKeyFNBOUAGTWPVBRI-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.67
Rot. Bonds4

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

N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine (PubChem CID 61240401) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine
PubChem CID61240401
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine
SMILESc1cc(-c2ccc(CNC3CCSC3)cc2)[nH]n1
InChIInChI=1S/C14H17N3S/c1-3-12(14-5-7-16-17-14)4-2-11(1)9-15-13-6-8-18-10-13/h1-5,7,13,15H,6,8-10H2,(H,16,17)
InChIKeyFNBOUAGTWPVBRI-UHFFFAOYSA-N
XLogP2.67
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-phenylphenyl)methyl]thiolan-3-amine
CID 103701499
2-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine
CID 102672179
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
1-cyclopropyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]methanamine
CID 61241563
N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]bicyclo[2.2.1]heptan-2-amine
CID 61309951
N-[(6-fluoro-3-pyridinyl)methyl]thiolan-3-amine
CID 131110697
N-[(4-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 103701618
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrrolidine-2,5-dione
CID 61240020
N-[(4-propoxyphenyl)methyl]thiolan-3-amine
CID 103701552
2-cyclopropyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 79506463
1-(dicyclopropylmethyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 71893433

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine?
The IUPAC name of N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine (CID 61240401) is N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine.
What is the SMILES notation for N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine?
The canonical SMILES for N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine is c1cc(-c2ccc(CNC3CCSC3)cc2)[nH]n1.
What is the InChIKey of N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine?
The InChIKey is FNBOUAGTWPVBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-3-12(14-5-7-16-17-14)4-2-11(1)9-15-13-6-8-18-10-13/h1-5,7,13,15H,6,8-10H2,(H,16,17).
What are the key properties of N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine?
N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine has a molecular weight of 259.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiolan-3-amine is sourced from PubChem (CID 61240401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).