N-[2-(4-isothiocyanatophenyl)ethyl]benzamide

C16H14N2OS — CID 175486701

IUPACN-[2-(4-isothiocyanatophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(N=C=S)cc1)c1ccccc1
InChIInChI=1S/C16H14N2OS/c19-16(14-4-2-1-3-5-14)17-11-10-13-6-8-15(9-7-13)18-12-20/h1-9H,10-11H2,(H,17,19)
InChIKeyTYQUASIDUKVDHH-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.39
Rot. Bonds5

About N-[2-(4-isothiocyanatophenyl)ethyl]benzamide

N-[2-(4-isothiocyanatophenyl)ethyl]benzamide (PubChem CID 175486701) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[2-(4-isothiocyanatophenyl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-isothiocyanatophenyl)ethyl]benzamide
PubChem CID175486701
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC NameN-[2-(4-isothiocyanatophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(N=C=S)cc1)c1ccccc1
InChIInChI=1S/C16H14N2OS/c19-16(14-4-2-1-3-5-14)17-11-10-13-6-8-15(9-7-13)18-12-20/h1-9H,10-11H2,(H,17,19)
InChIKeyTYQUASIDUKVDHH-UHFFFAOYSA-N
XLogP3.39
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
4-isothiocyanatobenzohydrazide
CID 119085810
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111136020
N-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 172913635
N-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]benzamide
CID 19353828
4-iodo-N-(2-phenylethyl)benzamide
CID 1348743
N-[2-(4-methylphenyl)ethylcarbamothioyl]benzamide
CID 88874738
3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092
4-formyl-N-(2-phenylethyl)benzamide
CID 12773386

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-isothiocyanatophenyl)ethyl]benzamide?
The IUPAC name of N-[2-(4-isothiocyanatophenyl)ethyl]benzamide (CID 175486701) is N-[2-(4-isothiocyanatophenyl)ethyl]benzamide.
What is the SMILES notation for N-[2-(4-isothiocyanatophenyl)ethyl]benzamide?
The canonical SMILES for N-[2-(4-isothiocyanatophenyl)ethyl]benzamide is O=C(NCCc1ccc(N=C=S)cc1)c1ccccc1.
What is the InChIKey of N-[2-(4-isothiocyanatophenyl)ethyl]benzamide?
The InChIKey is TYQUASIDUKVDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c19-16(14-4-2-1-3-5-14)17-11-10-13-6-8-15(9-7-13)18-12-20/h1-9H,10-11H2,(H,17,19).
What are the key properties of N-[2-(4-isothiocyanatophenyl)ethyl]benzamide?
N-[2-(4-isothiocyanatophenyl)ethyl]benzamide has a molecular weight of 282.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-isothiocyanatophenyl)ethyl]benzamide is sourced from PubChem (CID 175486701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).