S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate

C18H21NOS — CID 10661895

IUPACS-ethyl 3-anilino-2-methyl-3-phenylpropanethioate
SMILESCCSC(=O)C(C)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-3-21-18(20)14(2)17(15-10-6-4-7-11-15)19-16-12-8-5-9-13-16/h4-14,17,19H,3H2,1-2H3
InChIKeyTWSJKJXMWDVIDU-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.76
Rot. Bonds6

About S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate

S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate (PubChem CID 10661895) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate.

Molecular Properties

Compound NameS-ethyl 3-anilino-2-methyl-3-phenylpropanethioate
PubChem CID10661895
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameS-ethyl 3-anilino-2-methyl-3-phenylpropanethioate
SMILESCCSC(=O)C(C)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NOS/c1-3-21-18(20)14(2)17(15-10-6-4-7-11-15)19-16-12-8-5-9-13-16/h4-14,17,19H,3H2,1-2H3
InChIKeyTWSJKJXMWDVIDU-UHFFFAOYSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-anilino-2-methyl-1-phenylpentan-3-one
CID 10539778
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
(2R,3S)-3-anilino-2-methyl-1,3-diphenylpropan-1-one
CID 11056163
(2R)-1-anilino-1-(4-chlorophenyl)-2-methylpentan-3-one
CID 73442196
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
CID 132509763
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
2-[anilino(phenyl)methyl]-3-oxobutanoic acid
CID 57120250
N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline
CID 102472586

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate?
The IUPAC name of S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate (CID 10661895) is S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate.
What is the SMILES notation for S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate?
The canonical SMILES for S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate is CCSC(=O)C(C)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate?
The InChIKey is TWSJKJXMWDVIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-3-21-18(20)14(2)17(15-10-6-4-7-11-15)19-16-12-8-5-9-13-16/h4-14,17,19H,3H2,1-2H3.
What are the key properties of S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate?
S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate has a molecular weight of 299.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate is sourced from PubChem (CID 10661895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).