N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide

C16H23N3OS — CID 2100934

IUPACN-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1CCN(C=O)CC1
InChIInChI=1S/C16H23N3OS/c1-3-13-6-5-7-14(4-2)15(13)17-16(21)19-10-8-18(12-20)9-11-19/h5-7,12H,3-4,8-11H2,1-2H3,(H,17,21)
InChIKeyKQWAGXCSKNBMQK-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.28
Rot. Bonds4

About N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide

N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide (PubChem CID 2100934) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide
PubChem CID2100934
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide
SMILESCCc1cccc(CC)c1NC(=S)N1CCN(C=O)CC1
InChIInChI=1S/C16H23N3OS/c1-3-13-6-5-7-14(4-2)15(13)17-16(21)19-10-8-18(12-20)9-11-19/h5-7,12H,3-4,8-11H2,1-2H3,(H,17,21)
InChIKeyKQWAGXCSKNBMQK-UHFFFAOYSA-N
XLogP2.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-diethylphenyl)azetidine-1-carbothioamide
CID 97184843
N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961095
N-(2,6-diethylphenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995795
N-(2,6-diethylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147643
N-(2,6-diethylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134564
4-[butyl(methyl)amino]-N-(2,6-diethylphenyl)piperidine-1-carbothioamide
CID 46373883
N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147639
N-(2-ethyl-6-methylphenyl)-6-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109096948
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
N-[(2-ethylphenoxy)methyl]-4-formylpiperazine-1-carboxamide
CID 108893412
4-[4-(2,6-diethylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208785
N-(2-ethylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053802

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide (CID 2100934) is N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide is CCc1cccc(CC)c1NC(=S)N1CCN(C=O)CC1.
What is the InChIKey of N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide?
The InChIKey is KQWAGXCSKNBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-13-6-5-7-14(4-2)15(13)17-16(21)19-10-8-18(12-20)9-11-19/h5-7,12H,3-4,8-11H2,1-2H3,(H,17,21).
What are the key properties of N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide?
N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide has a molecular weight of 305.45 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-4-formylpiperazine-1-carbothioamide is sourced from PubChem (CID 2100934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).