N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide

C20H32N3O2S+ — CID 8787517

IUPACN-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCOc1ccc(OC)c(C[NH+]2CCN(C(=S)NC3CCCCC3)CC2)c1
InChIInChI=1S/C20H31N3O2S/c1-24-18-8-9-19(25-2)16(14-18)15-22-10-12-23(13-11-22)20(26)21-17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,21,26)/p+1
InChIKeyHXKWIQAYHLLDPW-UHFFFAOYSA-O
MW378.56 g/mol
LogP1.61
Rot. Bonds5

About N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide

N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 8787517) has the molecular formula C20H32N3O2S+ and a molecular weight of 378.56 g/mol. Its IUPAC name is N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
PubChem CID8787517
Molecular FormulaC20H32N3O2S+
Molecular Weight378.56 g/mol
Exact Mass378.22
IUPAC NameN-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCOc1ccc(OC)c(C[NH+]2CCN(C(=S)NC3CCCCC3)CC2)c1
InChIInChI=1S/C20H31N3O2S/c1-24-18-8-9-19(25-2)16(14-18)15-22-10-12-23(13-11-22)20(26)21-17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,21,26)/p+1
InChIKeyHXKWIQAYHLLDPW-UHFFFAOYSA-O
XLogP1.61
TPSA38.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-2-(2,5-dimethoxyphenyl)acetamide
CID 7580886
4-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylpiperazin-4-ium-1-carbothioamide
CID 7099607
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
N-cyclopentyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17174343
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-carbohydrazide
CID 7428285
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
N-cycloheptyl-4-(2,5-dimethoxyphenyl)piperazine-1-carboxamide
CID 113110606
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide (CID 8787517) is N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide is COc1ccc(OC)c(C[NH+]2CCN(C(=S)NC3CCCCC3)CC2)c1.
What is the InChIKey of N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is HXKWIQAYHLLDPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H31N3O2S/c1-24-18-8-9-19(25-2)16(14-18)15-22-10-12-23(13-11-22)20(26)21-17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,21,26)/p+1.
What are the key properties of N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 378.56 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 8787517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).