S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate

C27H33NO2S — CID 74007977

IUPACS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C=Cc2ccccc2)CCCCC1
InChIInChI=1S/C27H33NO2S/c1-21(2)17-20-27(18-9-4-10-19-27)26(30)28-23-13-7-8-14-24(23)31-25(29)16-15-22-11-5-3-6-12-22/h3,5-8,11-16,21H,4,9-10,17-20H2,1-2H3,(H,28,30)
InChIKeyIGMWLDJYZGZUBI-UHFFFAOYSA-N
MW435.63 g/mol
LogP7.34
Rot. Bonds8

About S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate (PubChem CID 74007977) has the molecular formula C27H33NO2S and a molecular weight of 435.63 g/mol. Its IUPAC name is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
PubChem CID74007977
Molecular FormulaC27H33NO2S
Molecular Weight435.63 g/mol
Exact Mass435.22
IUPAC NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C=Cc2ccccc2)CCCCC1
InChIInChI=1S/C27H33NO2S/c1-21(2)17-20-27(18-9-4-10-19-27)26(30)28-23-13-7-8-14-24(23)31-25(29)16-15-22-11-5-3-6-12-22/h3,5-8,11-16,21H,4,9-10,17-20H2,1-2H3,(H,28,30)
InChIKeyIGMWLDJYZGZUBI-UHFFFAOYSA-N
XLogP7.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate?
The IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate (CID 74007977) is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate.
What is the SMILES notation for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate?
The canonical SMILES for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate is CC(C)CCC1(C(=O)Nc2ccccc2SC(=O)C=Cc2ccccc2)CCCCC1.
What is the InChIKey of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate?
The InChIKey is IGMWLDJYZGZUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2S/c1-21(2)17-20-27(18-9-4-10-19-27)26(30)28-23-13-7-8-14-24(23)31-25(29)16-15-22-11-5-3-6-12-22/h3,5-8,11-16,21H,4,9-10,17-20H2,1-2H3,(H,28,30).
What are the key properties of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate?
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate has a molecular weight of 435.63 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate is sourced from PubChem (CID 74007977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).