4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide

C20H31N3O2S — CID 23885078

IUPAC4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(C3CCCC3)CC2)cc1OC
InChIInChI=1S/C20H31N3O2S/c1-24-18-8-7-16(15-19(18)25-2)9-10-21-20(26)23-13-11-22(12-14-23)17-5-3-4-6-17/h7-8,15,17H,3-6,9-14H2,1-2H3,(H,21,26)
InChIKeyQPFHXQZCUYOWMC-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.68
Rot. Bonds6

About 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide

4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide (PubChem CID 23885078) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
PubChem CID23885078
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CCN(C3CCCC3)CC2)cc1OC
InChIInChI=1S/C20H31N3O2S/c1-24-18-8-7-16(15-19(18)25-2)9-10-21-20(26)23-13-11-22(12-14-23)17-5-3-4-6-17/h7-8,15,17H,3-6,9-14H2,1-2H3,(H,21,26)
InChIKeyQPFHXQZCUYOWMC-UHFFFAOYSA-N
XLogP2.68
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
CID 4994947
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
1-(4-cyclohexylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)butan-1-one
CID 18456269
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 3223588
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide
CID 1430503
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8618263
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119263802
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42694886

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide?
The IUPAC name of 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide (CID 23885078) is 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide is COc1ccc(CCNC(=S)N2CCN(C3CCCC3)CC2)cc1OC.
What is the InChIKey of 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide?
The InChIKey is QPFHXQZCUYOWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-24-18-8-7-16(15-19(18)25-2)9-10-21-20(26)23-13-11-22(12-14-23)17-5-3-4-6-17/h7-8,15,17H,3-6,9-14H2,1-2H3,(H,21,26).
What are the key properties of 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide?
4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide has a molecular weight of 377.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 23885078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).