N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide

C21H23NOS — CID 88839722

IUPACN-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide
SMILESCC(=O)C(CCC(=S)NC1CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23NOS/c1-15(23)20(13-14-21(24)22-19-11-12-19)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19-20H,11-14H2,1H3,(H,22,24)
InChIKeyBRQCMEGMHWNNRO-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.89
Rot. Bonds7

About N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide

N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide (PubChem CID 88839722) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide.

Molecular Properties

Compound NameN-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide
PubChem CID88839722
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC NameN-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide
SMILESCC(=O)C(CCC(=S)NC1CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23NOS/c1-15(23)20(13-14-21(24)22-19-11-12-19)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19-20H,11-14H2,1H3,(H,22,24)
InChIKeyBRQCMEGMHWNNRO-UHFFFAOYSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide?
The IUPAC name of N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide (CID 88839722) is N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide.
What is the SMILES notation for N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide?
The canonical SMILES for N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide is CC(=O)C(CCC(=S)NC1CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide?
The InChIKey is BRQCMEGMHWNNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NOS/c1-15(23)20(13-14-21(24)22-19-11-12-19)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19-20H,11-14H2,1H3,(H,22,24).
What are the key properties of N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide?
N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide has a molecular weight of 337.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-oxo-4-(4-phenylphenyl)hexanethioamide is sourced from PubChem (CID 88839722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).