N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C21H23N3O2S — CID 5121311

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)C=Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-14(2)17-7-4-16(5-8-17)6-13-20(26)23-18-9-11-19(12-10-18)24-21(27)22-15(3)25/h4-14H,1-3H3,(H,23,26)(H2,22,24,25,27)
InChIKeyUEKGLZVDNYHKRD-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.29
Rot. Bonds5

About N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 5121311) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID5121311
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)C=Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H23N3O2S/c1-14(2)17-7-4-16(5-8-17)6-13-20(26)23-18-9-11-19(12-10-18)24-21(27)22-15(3)25/h4-14H,1-3H3,(H,23,26)(H2,22,24,25,27)
InChIKeyUEKGLZVDNYHKRD-UHFFFAOYSA-N
XLogP4.29
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1290295
(Z)-N-(4-butan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22305599
(E)-N-(4-propan-2-ylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 34908465
(E)-N-(3-acetamido-4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 33309617
(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide
CID 9271834
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777662
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 25391728

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 5121311) is N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(=O)NC(=S)Nc1ccc(NC(=O)C=Cc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is UEKGLZVDNYHKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14(2)17-7-4-16(5-8-17)6-13-20(26)23-18-9-11-19(12-10-18)24-21(27)22-15(3)25/h4-14H,1-3H3,(H,23,26)(H2,22,24,25,27).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 381.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 5121311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).