N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide

C22H27N3O2S — CID 1213420

IUPACN-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1
InChIInChI=1S/C22H27N3O2S/c1-26-20-15-19(16-21(17-20)27-2)23-22(28)25-13-11-24(12-14-25)10-6-9-18-7-4-3-5-8-18/h3-9,15-17H,10-14H2,1-2H3,(H,23,28)/b9-6+
InChIKeyJAFQAOSQKDLMQS-RMKNXTFCSA-N
MW397.54 g/mol
LogP3.73
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide

N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 1213420) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID1213420
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1
InChIInChI=1S/C22H27N3O2S/c1-26-20-15-19(16-21(17-20)27-2)23-22(28)25-13-11-24(12-14-25)10-6-9-18-7-4-3-5-8-18/h3-9,15-17H,10-14H2,1-2H3,(H,23,28)/b9-6+
InChIKeyJAFQAOSQKDLMQS-RMKNXTFCSA-N
XLogP3.73
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 1213420) is N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is JAFQAOSQKDLMQS-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-26-20-15-19(16-21(17-20)27-2)23-22(28)25-13-11-24(12-14-25)10-6-9-18-7-4-3-5-8-18/h3-9,15-17H,10-14H2,1-2H3,(H,23,28)/b9-6+.
What are the key properties of N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 397.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1213420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).