N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide

C18H27N3OS — CID 19655264

IUPACN-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1N1CCN(C(=S)NC2CCCC2)CC1
InChIInChI=1S/C18H27N3OS/c1-2-22-17-10-6-5-9-16(17)20-11-13-21(14-12-20)18(23)19-15-7-3-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,19,23)
InChIKeyWRFWGDXZGVGRAS-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.02
Rot. Bonds4

About N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide

N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 19655264) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
PubChem CID19655264
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1N1CCN(C(=S)NC2CCCC2)CC1
InChIInChI=1S/C18H27N3OS/c1-2-22-17-10-6-5-9-16(17)20-11-13-21(14-12-20)18(23)19-15-7-3-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,19,23)
InChIKeyWRFWGDXZGVGRAS-UHFFFAOYSA-N
XLogP3.02
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 3709597
N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17371349
N-cyclopentyl-4-phenylpiperazine-1-carbothioamide
CID 892113
4-(2-chlorophenyl)-N-cyclopropylpiperazine-1-carbothioamide
CID 8626878
N-[1-[2-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 24719026
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485
N-cyclohexyl-1-cyclopropyl-5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
CID 42432926
[4-(2-ethoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119827264
N-ethyl-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 841458
4-(2-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105584
(3aS,7aR)-2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7923175
[4-(2-ethoxyphenyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119827324

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide (CID 19655264) is N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide is CCOc1ccccc1N1CCN(C(=S)NC2CCCC2)CC1.
What is the InChIKey of N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WRFWGDXZGVGRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-2-22-17-10-6-5-9-16(17)20-11-13-21(14-12-20)18(23)19-15-7-3-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,19,23).
What are the key properties of N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 333.50 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19655264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).