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

C21H24N4O2S — CID 9157643

IUPAC(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccc(NC(=S)NNC(=O)CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-15(2)17-9-11-18(12-10-17)23-21(28)25-24-20(27)14-22-19(26)13-8-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28)/b13-8+
InChIKeyOBEURZHACBHVLB-MDWZMJQESA-N
MW396.52 g/mol
LogP2.96
Rot. Bonds6

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

(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide (PubChem CID 9157643) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
PubChem CID9157643
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccc(NC(=S)NNC(=O)CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H24N4O2S/c1-15(2)17-9-11-18(12-10-17)23-21(28)25-24-20(27)14-22-19(26)13-8-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28)/b13-8+
InChIKeyOBEURZHACBHVLB-MDWZMJQESA-N
XLogP2.96
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.96
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'}

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Related Compounds

(E)-N-[(2S)-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]propan-2-yl]-3-phenylprop-2-enamide
CID 9271834
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5121311
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-N-[2-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55350882
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
methyl N-[4-[[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]methyl]phenyl]carbamate
CID 55845795
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-3-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 84552409

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide (CID 9157643) is (E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide is CC(C)c1ccc(NC(=S)NNC(=O)CNC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is OBEURZHACBHVLB-MDWZMJQESA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15(2)17-9-11-18(12-10-17)23-21(28)25-24-20(27)14-22-19(26)13-8-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28)/b13-8+.
What are the key properties of (E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 396.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9157643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).