O-benzyl 3-anilino-3-phenylpropanethioate

C22H21NOS — CID 132838208

IUPACO-benzyl 3-anilino-3-phenylpropanethioate
SMILESS=C(CC(Nc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H21NOS/c25-22(24-17-18-10-4-1-5-11-18)16-21(19-12-6-2-7-13-19)23-20-14-8-3-9-15-20/h1-15,21,23H,16-17H2
InChIKeyVJJBROIVQZUIKX-UHFFFAOYSA-N
MW347.48 g/mol
LogP5.77
Rot. Bonds7

About O-benzyl 3-anilino-3-phenylpropanethioate

O-benzyl 3-anilino-3-phenylpropanethioate (PubChem CID 132838208) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is O-benzyl 3-anilino-3-phenylpropanethioate.

Molecular Properties

Compound NameO-benzyl 3-anilino-3-phenylpropanethioate
PubChem CID132838208
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC NameO-benzyl 3-anilino-3-phenylpropanethioate
SMILESS=C(CC(Nc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H21NOS/c25-22(24-17-18-10-4-1-5-11-18)16-21(19-12-6-2-7-13-19)23-20-14-8-3-9-15-20/h1-15,21,23H,16-17H2
InChIKeyVJJBROIVQZUIKX-UHFFFAOYSA-N
XLogP5.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54381028
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
O-benzyl benzylsulfanylmethanethioate
CID 12651692
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
O-benzyl N-aminocarbamothioate
CID 54554304
(E)-5-anilino-1-methoxy-5-phenylpent-1-en-3-one
CID 102290866
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
N-(1-phenyl-2-phenylselanylethyl)aniline
CID 172557250

Frequently Asked Questions

What is the IUPAC name of O-benzyl 3-anilino-3-phenylpropanethioate?
The IUPAC name of O-benzyl 3-anilino-3-phenylpropanethioate (CID 132838208) is O-benzyl 3-anilino-3-phenylpropanethioate.
What is the SMILES notation for O-benzyl 3-anilino-3-phenylpropanethioate?
The canonical SMILES for O-benzyl 3-anilino-3-phenylpropanethioate is S=C(CC(Nc1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of O-benzyl 3-anilino-3-phenylpropanethioate?
The InChIKey is VJJBROIVQZUIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS/c25-22(24-17-18-10-4-1-5-11-18)16-21(19-12-6-2-7-13-19)23-20-14-8-3-9-15-20/h1-15,21,23H,16-17H2.
What are the key properties of O-benzyl 3-anilino-3-phenylpropanethioate?
O-benzyl 3-anilino-3-phenylpropanethioate has a molecular weight of 347.48 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl 3-anilino-3-phenylpropanethioate is sourced from PubChem (CID 132838208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).