N-(4-ethylphenyl)piperazine-1-carbothioamide

C13H19N3S — CID 82297208

IUPACN-(4-ethylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCNCC2)cc1
InChIInChI=1S/C13H19N3S/c1-2-11-3-5-12(6-4-11)15-13(17)16-9-7-14-8-10-16/h3-6,14H,2,7-10H2,1H3,(H,15,17)
InChIKeyAWLCIKPLCQNZJT-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.85
Rot. Bonds2

About N-(4-ethylphenyl)piperazine-1-carbothioamide

N-(4-ethylphenyl)piperazine-1-carbothioamide (PubChem CID 82297208) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(4-ethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)piperazine-1-carbothioamide
PubChem CID82297208
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-(4-ethylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCNCC2)cc1
InChIInChI=1S/C13H19N3S/c1-2-11-3-5-12(6-4-11)15-13(17)16-9-7-14-8-10-16/h3-6,14H,2,7-10H2,1H3,(H,15,17)
InChIKeyAWLCIKPLCQNZJT-UHFFFAOYSA-N
XLogP1.85
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)azocane-1-carbothioamide
CID 2545029
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
N-(4-ethylphenyl)-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]acetamide
CID 119915057
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663
N-(4-ethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 5238733
N-ethylpiperazine-1-carbothioamide
CID 13077529
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19293322
N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 127057311
4-ethyl-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 63127797
N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17299128
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-ethylphenyl)piperazine-1-carbothioamide (CID 82297208) is N-(4-ethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethylphenyl)piperazine-1-carbothioamide is CCc1ccc(NC(=S)N2CCNCC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)piperazine-1-carbothioamide?
The InChIKey is AWLCIKPLCQNZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-11-3-5-12(6-4-11)15-13(17)16-9-7-14-8-10-16/h3-6,14H,2,7-10H2,1H3,(H,15,17).
What are the key properties of N-(4-ethylphenyl)piperazine-1-carbothioamide?
N-(4-ethylphenyl)piperazine-1-carbothioamide has a molecular weight of 249.38 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 82297208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).