N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine

C14H17N3S — CID 6498215

IUPACN-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C14H17N3S/c1-2-6-13(7-3-1)12-15-8-5-11-18-14-16-9-4-10-17-14/h1-4,6-7,9-10,15H,5,8,11-12H2
InChIKeyQVLDRUHNDMNAQD-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.75
Rot. Bonds7

About N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine

N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine (PubChem CID 6498215) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine
PubChem CID6498215
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C14H17N3S/c1-2-6-13(7-3-1)12-15-8-5-11-18-14-16-9-4-10-17-14/h1-4,6-7,9-10,15H,5,8,11-12H2
InChIKeyQVLDRUHNDMNAQD-UHFFFAOYSA-N
XLogP2.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine 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 N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The IUPAC name of N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine (CID 6498215) is N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The canonical SMILES for N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine is c1ccc(CNCCCSc2ncccn2)cc1.
What is the InChIKey of N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The InChIKey is QVLDRUHNDMNAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-2-6-13(7-3-1)12-15-8-5-11-18-14-16-9-4-10-17-14/h1-4,6-7,9-10,15H,5,8,11-12H2.
What are the key properties of N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine?
N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine has a molecular weight of 259.38 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-pyrimidin-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 6498215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).