S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate

C15H17ClN2OS — CID 173441115

IUPACS-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate
SMILESCCC(NC(C)=C(C#N)C(=O)SC)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2OS/c1-4-14(11-5-7-12(16)8-6-11)18-10(2)13(9-17)15(19)20-3/h5-8,14,18H,4H2,1-3H3
InChIKeyYLHBKIYGWMBEOO-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.07
Rot. Bonds5

About S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate

S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate (PubChem CID 173441115) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate.

Molecular Properties

Compound NameS-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate
PubChem CID173441115
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC NameS-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate
SMILESCCC(NC(C)=C(C#N)C(=O)SC)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2OS/c1-4-14(11-5-7-12(16)8-6-11)18-10(2)13(9-17)15(19)20-3/h5-8,14,18H,4H2,1-3H3
InChIKeyYLHBKIYGWMBEOO-UHFFFAOYSA-N
XLogP4.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)propyl]-2-methylprop-2-enamide
CID 166291370
N-[1-(4-chlorophenyl)propyl]-2,6-dimethylpyridine-3-carboxamide
CID 55871607
2-(4-acetamidophenyl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide
CID 42138957
2-amino-N-[1-(4-chlorophenyl)propyl]-2-methylpropanamide
CID 61265406
3-amino-N-[1-(4-chlorophenyl)propyl]propanamide;hydrochloride
CID 119276743
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 841933
4-[1-(4-chlorophenyl)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497036
4-chloro-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 841144
(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid
CID 54867988
3-amino-N-[1-(4-chlorophenyl)propyl]-3-methylbutanamide
CID 64685809
N-[(1S)-1-(4-chlorophenyl)propyl]-2-[(R)-2-hydroxyethylsulfinyl]acetamide
CID 124627585
N-[(1R)-1-(4-chlorophenyl)propyl]-2-[(R)-2-hydroxyethylsulfinyl]acetamide
CID 124627586

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate?
The IUPAC name of S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate (CID 173441115) is S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate.
What is the SMILES notation for S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate?
The canonical SMILES for S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate is CCC(NC(C)=C(C#N)C(=O)SC)c1ccc(Cl)cc1.
What is the InChIKey of S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate?
The InChIKey is YLHBKIYGWMBEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-4-14(11-5-7-12(16)8-6-11)18-10(2)13(9-17)15(19)20-3/h5-8,14,18H,4H2,1-3H3.
What are the key properties of S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate?
S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate has a molecular weight of 308.83 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-[1-(4-chlorophenyl)propylamino]-2-cyanobut-2-enethioate is sourced from PubChem (CID 173441115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).