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

C15H20ClN3S2 — CID 17123329

IUPACN-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCSc1ccc(CNCCCSc2ncccn2)cc1.Cl
InChIInChI=1S/C15H19N3S2.ClH/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;1H
InChIKeyDMPULACESSOYAB-UHFFFAOYSA-N
MW341.93 g/mol
LogP3.89
Rot. Bonds8

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

N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (PubChem CID 17123329) has the molecular formula C15H20ClN3S2 and a molecular weight of 341.93 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
PubChem CID17123329
Molecular FormulaC15H20ClN3S2
Molecular Weight341.93 g/mol
Exact Mass341.08
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCSc1ccc(CNCCCSc2ncccn2)cc1.Cl
InChIInChI=1S/C15H19N3S2.ClH/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;1H
InChIKeyDMPULACESSOYAB-UHFFFAOYSA-N
XLogP3.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.93
LogP ≤ 53.89
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;hydrochloride?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (CID 17123329) is N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is CSc1ccc(CNCCCSc2ncccn2)cc1.Cl.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The InChIKey is DMPULACESSOYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S2.ClH/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;1H.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
N-[(4-methylsulfanylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride has a molecular weight of 341.93 g/mol, XLogP of 3.89, 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;hydrochloride is sourced from PubChem (CID 17123329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).