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

C22H27N3S — CID 1490961

IUPACN-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3S/c1-18-10-11-19(2)21(17-18)23-22(26)25-15-13-24(14-16-25)12-6-9-20-7-4-3-5-8-20/h3-11,17H,12-16H2,1-2H3,(H,23,26)/b9-6+
InChIKeyBLMQKWGEBKYELE-RMKNXTFCSA-N
MW365.55 g/mol
LogP4.33
Rot. Bonds4

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

N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (PubChem CID 1490961) has the molecular formula C22H27N3S and a molecular weight of 365.55 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
PubChem CID1490961
Molecular FormulaC22H27N3S
Molecular Weight365.55 g/mol
Exact Mass365.19
IUPAC NameN-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3S/c1-18-10-11-19(2)21(17-18)23-22(26)25-15-13-24(14-16-25)12-6-9-20-7-4-3-5-8-20/h3-11,17H,12-16H2,1-2H3,(H,23,26)/b9-6+
InChIKeyBLMQKWGEBKYELE-RMKNXTFCSA-N
XLogP4.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 54.33
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-(3,5-dimethylphenyl)-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 2192403
N-(2,5-dimethylphenyl)-4-(2-phenylethenylsulfonyl)piperazine-1-carbothioamide
CID 3345657
N-(2,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655390
3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029979
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
N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655391
N-benzhydryl-4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 74227364
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991
N-(5-fluoro-2-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 18084912
N-(3-cyanophenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 3848658

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide (CID 1490961) is N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
The InChIKey is BLMQKWGEBKYELE-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H27N3S/c1-18-10-11-19(2)21(17-18)23-22(26)25-15-13-24(14-16-25)12-6-9-20-7-4-3-5-8-20/h3-11,17H,12-16H2,1-2H3,(H,23,26)/b9-6+.
What are the key properties of N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide has a molecular weight of 365.55 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1490961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).