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

C18H29N3O2S — CID 2954701

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
SMILESCCCN1CCN(C(=S)NCCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H29N3O2S/c1-4-9-20-10-12-21(13-11-20)18(24)19-8-7-15-5-6-16(22-2)17(14-15)23-3/h5-6,14H,4,7-13H2,1-3H3,(H,19,24)
InChIKeySXIKUZPOWHIIPW-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.15
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide (PubChem CID 2954701) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
PubChem CID2954701
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
SMILESCCCN1CCN(C(=S)NCCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C18H29N3O2S/c1-4-9-20-10-12-21(13-11-20)18(24)19-8-7-15-5-6-16(22-2)17(14-15)23-3/h5-6,14H,4,7-13H2,1-3H3,(H,19,24)
InChIKeySXIKUZPOWHIIPW-UHFFFAOYSA-N
XLogP2.15
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.15
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-phenylpiperazine-1-carbothioamide
CID 4994947
4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 23885078
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3850542
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 3223588
4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 19574564
4-(2-aminoethyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108891587
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103978
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107031
4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 19289555
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113074518

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide (CID 2954701) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide is CCCN1CCN(C(=S)NCCc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide?
The InChIKey is SXIKUZPOWHIIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-4-9-20-10-12-21(13-11-20)18(24)19-8-7-15-5-6-16(22-2)17(14-15)23-3/h5-6,14H,4,7-13H2,1-3H3,(H,19,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide has a molecular weight of 351.52 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 2954701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).