2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine

C13H15N3S — CID 62698407

IUPAC2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
SMILESc1ccc(SCCNCc2ncccn2)cc1
InChIInChI=1S/C13H15N3S/c1-2-5-12(6-3-1)17-10-9-14-11-13-15-7-4-8-16-13/h1-8,14H,9-11H2
InChIKeyWFNIUWLXQMKPRE-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.36
Rot. Bonds6

About 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine

2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine (PubChem CID 62698407) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
PubChem CID62698407
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
SMILESc1ccc(SCCNCc2ncccn2)cc1
InChIInChI=1S/C13H15N3S/c1-2-5-12(6-3-1)17-10-9-14-11-13-15-7-4-8-16-13/h1-8,14H,9-11H2
InChIKeyWFNIUWLXQMKPRE-UHFFFAOYSA-N
XLogP2.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
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2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
N-(pyridin-2-ylmethyl)-2-pyridin-4-ylsulfanylethanamine
CID 54215186
N-(2-phenylsulfanylethyl)prop-2-en-1-amine
CID 15314258
2-phenylsulfanyl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437612
2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62759077
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine
CID 103172287
2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
CID 115461678
2-phenylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 60664664
N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine
CID 107038074
N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylsulfanylethanamine
CID 62999735
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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine?
The IUPAC name of 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine (CID 62698407) is 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine is c1ccc(SCCNCc2ncccn2)cc1.
What is the InChIKey of 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine?
The InChIKey is WFNIUWLXQMKPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-5-12(6-3-1)17-10-9-14-11-13-15-7-4-8-16-13/h1-8,14H,9-11H2.
What are the key properties of 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine?
2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine has a molecular weight of 245.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine is sourced from PubChem (CID 62698407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).