(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

C25H25N3OS2 — CID 6234997

IUPAC(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3OS2/c29-23(14-13-22-12-7-19-31-22)26-25(30)28-17-15-27(16-18-28)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,19,24H,15-18H2,(H,26,29,30)/b14-13+
InChIKeyUPTRWUKKPAVJAI-BUHFOSPRSA-N
MW447.63 g/mol
LogP4.57
Rot. Bonds5

About (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 6234997) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID6234997
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC Name(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3OS2/c29-23(14-13-22-12-7-19-31-22)26-25(30)28-17-15-27(16-18-28)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,19,24H,15-18H2,(H,26,29,30)/b14-13+
InChIKeyUPTRWUKKPAVJAI-BUHFOSPRSA-N
XLogP4.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 4945698
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
CID 4778588
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
CID 4945664
(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782421
1-benzhydryl-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine
CID 14947206
(4-benzhydrylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1154208
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide (CID 6234997) is (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is UPTRWUKKPAVJAI-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H25N3OS2/c29-23(14-13-22-12-7-19-31-22)26-25(30)28-17-15-27(16-18-28)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,19,24H,15-18H2,(H,26,29,30)/b14-13+.
What are the key properties of (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 447.63 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 6234997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).