4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide

C33H30N4O2S — CID 43913925

IUPAC4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H30N4O2S/c38-31(20-11-25-7-3-1-4-8-25)37-23-21-36(22-24-37)30-18-16-29(17-19-30)34-33(40)35-32(39)28-14-12-27(13-15-28)26-9-5-2-6-10-26/h1-20H,21-24H2,(H2,34,35,39,40)/b20-11+
InChIKeyKXHHHFMPRUKCEW-RGVLZGJSSA-N
MW546.70 g/mol
LogP5.84
Rot. Bonds6

About 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide

4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 43913925) has the molecular formula C33H30N4O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID43913925
Molecular FormulaC33H30N4O2S
Molecular Weight546.70 g/mol
Exact Mass546.21
IUPAC Name4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H30N4O2S/c38-31(20-11-25-7-3-1-4-8-25)37-23-21-36(22-24-37)30-18-16-29(17-19-30)34-33(40)35-32(39)28-14-12-27(13-15-28)26-9-5-2-6-10-26/h1-20H,21-24H2,(H2,34,35,39,40)/b20-11+
InChIKeyKXHHHFMPRUKCEW-RGVLZGJSSA-N
XLogP5.84
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-methoxy-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913423
2-chloro-5-iodo-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913704
5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
CID 43914494
3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951918
2-cyano-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]acetamide
CID 168522760
N-[(4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 732498
5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358518
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 43913925) is 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is KXHHHFMPRUKCEW-RGVLZGJSSA-N. The full InChI is InChI=1S/C33H30N4O2S/c38-31(20-11-25-7-3-1-4-8-25)37-23-21-36(22-24-37)30-18-16-29(17-19-30)34-33(40)35-32(39)28-14-12-27(13-15-28)26-9-5-2-6-10-26/h1-20H,21-24H2,(H2,34,35,39,40)/b20-11+.
What are the key properties of 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 546.70 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43913925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).