S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate

C15H15ClN2OS — CID 173441086

IUPACS-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate
SMILESC=CCSC(=O)C(C#N)=C(C)NCc1cccc(Cl)c1
InChIInChI=1S/C15H15ClN2OS/c1-3-7-20-15(19)14(9-17)11(2)18-10-12-5-4-6-13(16)8-12/h3-6,8,18H,1,7,10H2,2H3
InChIKeyZBPFIFVYGGDWPA-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.67
Rot. Bonds6

About S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate

S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate (PubChem CID 173441086) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate.

Molecular Properties

Compound NameS-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate
PubChem CID173441086
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC NameS-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate
SMILESC=CCSC(=O)C(C#N)=C(C)NCc1cccc(Cl)c1
InChIInChI=1S/C15H15ClN2OS/c1-3-7-20-15(19)14(9-17)11(2)18-10-12-5-4-6-13(16)8-12/h3-6,8,18H,1,7,10H2,2H3
InChIKeyZBPFIFVYGGDWPA-UHFFFAOYSA-N
XLogP3.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911577
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide
CID 55071184
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424077
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
4-chloro-N-[(3-chlorophenyl)methyl]butanamide
CID 17071148
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
N-[2-[(3-chlorophenyl)methylamino]ethyl]acetamide
CID 28710214
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287
(Z)-N-acetyl-N-(4-aminophenyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108818956
(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 46371034

Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate?
The IUPAC name of S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate (CID 173441086) is S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate.
What is the SMILES notation for S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate?
The canonical SMILES for S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate is C=CCSC(=O)C(C#N)=C(C)NCc1cccc(Cl)c1.
What is the InChIKey of S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate?
The InChIKey is ZBPFIFVYGGDWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-3-7-20-15(19)14(9-17)11(2)18-10-12-5-4-6-13(16)8-12/h3-6,8,18H,1,7,10H2,2H3.
What are the key properties of S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate?
S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate has a molecular weight of 306.82 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate is sourced from PubChem (CID 173441086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).