(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide

C22H26N4O2S — CID 9271834

IUPAC(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccc(NC(=S)NNC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H26N4O2S/c1-15(2)18-10-12-19(13-11-18)24-22(29)26-25-21(28)16(3)23-20(27)14-9-17-7-5-4-6-8-17/h4-16H,1-3H3,(H,23,27)(H,25,28)(H2,24,26,29)/b14-9+/t16-/m0/s1
InChIKeyURTKGCSZVIMYFQ-IDJPSDCMSA-N
MW410.54 g/mol
LogP3.35
Rot. Bonds6

About (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide

(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide (PubChem CID 9271834) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide
PubChem CID9271834
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccc(NC(=S)NNC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H26N4O2S/c1-15(2)18-10-12-19(13-11-18)24-22(29)26-25-21(28)16(3)23-20(27)14-9-17-7-5-4-6-8-17/h4-16H,1-3H3,(H,23,27)(H,25,28)(H2,24,26,29)/b14-9+/t16-/m0/s1
InChIKeyURTKGCSZVIMYFQ-IDJPSDCMSA-N
XLogP3.35
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
CID 9157643
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5121311
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157618
1-[[(2R)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157616
(E)-N-[(2S)-1-[2-(cyclohexanecarbonyl)hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9327221
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9260813

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide (CID 9271834) is (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide is CC(C)c1ccc(NC(=S)NNC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide?
The InChIKey is URTKGCSZVIMYFQ-IDJPSDCMSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15(2)18-10-12-19(13-11-18)24-22(29)26-25-21(28)16(3)23-20(27)14-9-17-7-5-4-6-8-17/h4-16H,1-3H3,(H,23,27)(H,25,28)(H2,24,26,29)/b14-9+/t16-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide?
(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 410.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9271834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).