N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

C15H19N3S2 — CID 6498239

IUPACN-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCSc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C15H19N3S2/c1-19-14-6-4-13(5-7-14)12-16-8-3-11-20-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3
InChIKeyCUCVOXYNUHMTIJ-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.47
Rot. Bonds8

About N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (PubChem CID 6498239) has the molecular formula C15H19N3S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
PubChem CID6498239
Molecular FormulaC15H19N3S2
Molecular Weight305.47 g/mol
Exact Mass305.10
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCSc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C15H19N3S2/c1-19-14-6-4-13(5-7-14)12-16-8-3-11-20-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3
InChIKeyCUCVOXYNUHMTIJ-UHFFFAOYSA-N
XLogP3.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (CID 6498239) is N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is CSc1ccc(CNCCCSc2ncccn2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The InChIKey is CUCVOXYNUHMTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S2/c1-19-14-6-4-13(5-7-14)12-16-8-3-11-20-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine has a molecular weight of 305.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 6498239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).