2-phenylethyl N-phenylpropanimidothioate

C17H19NS — CID 69128548

IUPAC2-phenylethyl N-phenylpropanimidothioate
SMILESCC/C(=N\c1ccccc1)SCCc1ccccc1
InChIInChI=1S/C17H19NS/c1-2-17(18-16-11-7-4-8-12-16)19-14-13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3/b18-17+
InChIKeyUFPKCIPSRDUNIJ-ISLYRVAYSA-N
MW269.41 g/mol
LogP5.10
Rot. Bonds5

About 2-phenylethyl N-phenylpropanimidothioate

2-phenylethyl N-phenylpropanimidothioate (PubChem CID 69128548) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-phenylethyl N-phenylpropanimidothioate.

Molecular Properties

Compound Name2-phenylethyl N-phenylpropanimidothioate
PubChem CID69128548
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name2-phenylethyl N-phenylpropanimidothioate
SMILESCC/C(=N\c1ccccc1)SCCc1ccccc1
InChIInChI=1S/C17H19NS/c1-2-17(18-16-11-7-4-8-12-16)19-14-13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3/b18-17+
InChIKeyUFPKCIPSRDUNIJ-ISLYRVAYSA-N
XLogP5.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,1-diphenylbutan-2-imine
CID 13015455
(2-methylphenyl) N-phenylpropanimidothioate
CID 143805896
N,N-dimethyl-N',2-diphenylethanimidamide
CID 525868
S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate
CID 605137
hydroxy N-phenylpentanimidothioate
CID 102351744
benzyl N'-phenylcarbamimidothioate
CID 8774856
S-(2-phenylethyl) 2-bromo-2-methylpropanethioate
CID 71421981
2-phenylethyl benzenecarbodithioate
CID 23390622
N'-(3-phenylpropyl)propanimidamide
CID 62049417
2,4-dimethyl-N-phenylpentan-3-imine
CID 14316363
ethanol;2-phenylguanidine
CID 172840613
benzene;2-phenylethylbenzene
CID 18982764

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N-phenylpropanimidothioate?
The IUPAC name of 2-phenylethyl N-phenylpropanimidothioate (CID 69128548) is 2-phenylethyl N-phenylpropanimidothioate.
What is the SMILES notation for 2-phenylethyl N-phenylpropanimidothioate?
The canonical SMILES for 2-phenylethyl N-phenylpropanimidothioate is CC/C(=N\c1ccccc1)SCCc1ccccc1.
What is the InChIKey of 2-phenylethyl N-phenylpropanimidothioate?
The InChIKey is UFPKCIPSRDUNIJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H19NS/c1-2-17(18-16-11-7-4-8-12-16)19-14-13-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3/b18-17+.
What are the key properties of 2-phenylethyl N-phenylpropanimidothioate?
2-phenylethyl N-phenylpropanimidothioate has a molecular weight of 269.41 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-phenylpropanimidothioate is sourced from PubChem (CID 69128548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).