N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide

C22H26N4O2S — CID 9272517

IUPACN-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide
SMILESCCCCc1ccc(NC(=S)NNC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C22H26N4O2S/c1-3-4-8-17-11-13-19(14-12-17)24-22(29)26-25-21(28)20(23-16(2)27)15-18-9-6-5-7-10-18/h5-7,9-15H,3-4,8H2,1-2H3,(H,23,27)(H,25,28)(H2,24,26,29)/b20-15-
InChIKeyMIXVSIQORPJIJL-HKWRFOASSA-N
MW410.54 g/mol
LogP3.52
Rot. Bonds7

About N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide

N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide (PubChem CID 9272517) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide
PubChem CID9272517
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide
SMILESCCCCc1ccc(NC(=S)NNC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C22H26N4O2S/c1-3-4-8-17-11-13-19(14-12-17)24-22(29)26-25-21(28)20(23-16(2)27)15-18-9-6-5-7-10-18/h5-7,9-15H,3-4,8H2,1-2H3,(H,23,27)(H,25,28)(H2,24,26,29)/b20-15-
InChIKeyMIXVSIQORPJIJL-HKWRFOASSA-N
XLogP3.52
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.52
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

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CID 8942207
(Z)-2-acetamido-3-phenyl-N-(4-phenylphenyl)prop-2-enamide
CID 9206311
(Z)-2-acetamido-3-phenyl-N-(4-propoxyphenyl)prop-2-enamide
CID 8767931
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
(Z)-2-acetamido-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 5371270
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-(4-butylphenyl)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
CID 9160587
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618159

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide?
The IUPAC name of N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide (CID 9272517) is N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide.
What is the SMILES notation for N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide?
The canonical SMILES for N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide is CCCCc1ccc(NC(=S)NNC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1.
What is the InChIKey of N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide?
The InChIKey is MIXVSIQORPJIJL-HKWRFOASSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-4-8-17-11-13-19(14-12-17)24-22(29)26-25-21(28)20(23-16(2)27)15-18-9-6-5-7-10-18/h5-7,9-15H,3-4,8H2,1-2H3,(H,23,27)(H,25,28)(H2,24,26,29)/b20-15-.
What are the key properties of N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide?
N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide has a molecular weight of 410.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-[(4-butylphenyl)carbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide is sourced from PubChem (CID 9272517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).