N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide

C27H29N3S — CID 74227364

IUPACN-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESS=C(NC(c1ccccc1)c1ccccc1)N1CCN(C/C=C\c2ccccc2)CC1
InChIInChI=1S/C27H29N3S/c31-27(28-26(24-14-6-2-7-15-24)25-16-8-3-9-17-25)30-21-19-29(20-22-30)18-10-13-23-11-4-1-5-12-23/h1-17,26H,18-22H2,(H,28,31)/b13-10-
InChIKeyNIHXBHNKWHFNPJ-RAXLEYEMSA-N
MW427.62 g/mol
LogP4.98
Rot. Bonds6

About N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide

N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 74227364) has the molecular formula C27H29N3S and a molecular weight of 427.62 g/mol. Its IUPAC name is N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID74227364
Molecular FormulaC27H29N3S
Molecular Weight427.62 g/mol
Exact Mass427.21
IUPAC NameN-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESS=C(NC(c1ccccc1)c1ccccc1)N1CCN(C/C=C\c2ccccc2)CC1
InChIInChI=1S/C27H29N3S/c31-27(28-26(24-14-6-2-7-15-24)25-16-8-3-9-17-25)30-21-19-29(20-22-30)18-10-13-23-11-4-1-5-12-23/h1-17,26H,18-22H2,(H,28,31)/b13-10-
InChIKeyNIHXBHNKWHFNPJ-RAXLEYEMSA-N
XLogP4.98
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1318610
N-(2,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655390
N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 23940100
N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
2,2-diphenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2838766
N-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 2192403
N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655391
N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1490961
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 3848658

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 74227364) is N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is S=C(NC(c1ccccc1)c1ccccc1)N1CCN(C/C=C\c2ccccc2)CC1.
What is the InChIKey of N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is NIHXBHNKWHFNPJ-RAXLEYEMSA-N. The full InChI is InChI=1S/C27H29N3S/c31-27(28-26(24-14-6-2-7-15-24)25-16-8-3-9-17-25)30-21-19-29(20-22-30)18-10-13-23-11-4-1-5-12-23/h1-17,26H,18-22H2,(H,28,31)/b13-10-.
What are the key properties of N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 427.62 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 74227364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).