S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate

C17H17NOS — CID 46853992

IUPACS-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate
SMILESC=C[C@H](SC(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NOS/c1-2-16(15-11-7-4-8-12-15)20-17(19)18-13-14-9-5-3-6-10-14/h2-12,16H,1,13H2,(H,18,19)/t16-/m0/s1
InChIKeyGNSHQKXDXIGIPN-INIZCTEOSA-N
MW283.40 g/mol
LogP4.56
Rot. Bonds5

About S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate

S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate (PubChem CID 46853992) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate.

Molecular Properties

Compound NameS-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate
PubChem CID46853992
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC NameS-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate
SMILESC=C[C@H](SC(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NOS/c1-2-16(15-11-7-4-8-12-15)20-17(19)18-13-14-9-5-3-6-10-14/h2-12,16H,1,13H2,(H,18,19)/t16-/m0/s1
InChIKeyGNSHQKXDXIGIPN-INIZCTEOSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate?
The IUPAC name of S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate (CID 46853992) is S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate.
What is the SMILES notation for S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate?
The canonical SMILES for S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate is C=C[C@H](SC(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate?
The InChIKey is GNSHQKXDXIGIPN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NOS/c1-2-16(15-11-7-4-8-12-15)20-17(19)18-13-14-9-5-3-6-10-14/h2-12,16H,1,13H2,(H,18,19)/t16-/m0/s1.
What are the key properties of S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate?
S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate has a molecular weight of 283.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-1-phenylprop-2-enyl] N-benzylcarbamothioate is sourced from PubChem (CID 46853992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).