N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide

C23H18N2S — CID 101039685

IUPACN-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide
SMILESC=C(C(=S)N(Cc1ccc(C#N)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N2S/c1-18(21-8-4-2-5-9-21)23(26)25(22-10-6-3-7-11-22)17-20-14-12-19(16-24)13-15-20/h2-15H,1,17H2
InChIKeyFKGARUSMKOGVER-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.61
Rot. Bonds5

About N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide

N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide (PubChem CID 101039685) has the molecular formula C23H18N2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide
PubChem CID101039685
Molecular FormulaC23H18N2S
Molecular Weight354.48 g/mol
Exact Mass354.12
IUPAC NameN-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide
SMILESC=C(C(=S)N(Cc1ccc(C#N)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N2S/c1-18(21-8-4-2-5-9-21)23(26)25(22-10-6-3-7-11-22)17-20-14-12-19(16-24)13-15-20/h2-15H,1,17H2
InChIKeyFKGARUSMKOGVER-UHFFFAOYSA-N
XLogP5.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide (CID 101039685) is N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide is C=C(C(=S)N(Cc1ccc(C#N)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide?
The InChIKey is FKGARUSMKOGVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2S/c1-18(21-8-4-2-5-9-21)23(26)25(22-10-6-3-7-11-22)17-20-14-12-19(16-24)13-15-20/h2-15H,1,17H2.
What are the key properties of N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide?
N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide has a molecular weight of 354.48 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide is sourced from PubChem (CID 101039685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).