4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide

C16H26N3S+ — CID 2225306

IUPAC4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
SMILESCCCNC(=S)N1CC[NH+](CCc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-2-9-17-16(20)19-13-11-18(12-14-19)10-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,17,20)/p+1
InChIKeyJVOMLOLMFXVAJY-UHFFFAOYSA-O
MW292.47 g/mol
LogP0.71
Rot. Bonds5

About 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide

4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide (PubChem CID 2225306) has the molecular formula C16H26N3S+ and a molecular weight of 292.47 g/mol. Its IUPAC name is 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
PubChem CID2225306
Molecular FormulaC16H26N3S+
Molecular Weight292.47 g/mol
Exact Mass292.18
IUPAC Name4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
SMILESCCCNC(=S)N1CC[NH+](CCc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-2-9-17-16(20)19-13-11-18(12-14-19)10-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,17,20)/p+1
InChIKeyJVOMLOLMFXVAJY-UHFFFAOYSA-O
XLogP0.71
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 7346663
N-(3-acetylphenyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 2712621
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
N-propylazepane-1-carbothioamide
CID 19654131
benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
CID 118725427
1-(4-methylphenyl)-4-(2-phenylethyl)piperazin-4-ium
CID 6942812
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293444
(3,4-diethoxyphenyl)-[4-(2-phenylethyl)piperazin-4-ium-1-yl]methanone
CID 7346840
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470249

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide (CID 2225306) is 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide is CCCNC(=S)N1CC[NH+](CCc2ccccc2)CC1.
What is the InChIKey of 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide?
The InChIKey is JVOMLOLMFXVAJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3S/c1-2-9-17-16(20)19-13-11-18(12-14-19)10-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,17,20)/p+1.
What are the key properties of 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide?
4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide has a molecular weight of 292.47 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 2225306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).