4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide

C15H32N4S — CID 60675352

IUPAC4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide
SMILESCCCCCCNC(=S)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C15H32N4S/c1-4-5-6-7-8-16-15(20)19-13-11-18(12-14-19)10-9-17(2)3/h4-14H2,1-3H3,(H,16,20)
InChIKeyIOZQVMWKLJKNSJ-UHFFFAOYSA-N
MW300.52 g/mol
LogP1.62
Rot. Bonds8

About 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide

4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide (PubChem CID 60675352) has the molecular formula C15H32N4S and a molecular weight of 300.52 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide
PubChem CID60675352
Molecular FormulaC15H32N4S
Molecular Weight300.52 g/mol
Exact Mass300.23
IUPAC Name4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide
SMILESCCCCCCNC(=S)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C15H32N4S/c1-4-5-6-7-8-16-15(20)19-13-11-18(12-14-19)10-9-17(2)3/h4-14H2,1-3H3,(H,16,20)
InChIKeyIOZQVMWKLJKNSJ-UHFFFAOYSA-N
XLogP1.62
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide
CID 60675369
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]pentan-1-amine
CID 62889239
N-butylazetidine-1-carbothioamide
CID 115576699
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
N-butyl-4-tert-butylpiperazine-1-carbothioamide
CID 115588028
4-[2-(dimethylamino)ethyl]-N-(2-methylcyclohexyl)piperazine-1-carbothioamide
CID 60675444
4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 63401965
2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide
CID 55186357
N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
N-[2-[4-[2-[methyl(pentyl)amino]ethyl]piperazin-1-yl]ethyl]heptan-1-amine
CID 143882413
N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 60675403

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide (CID 60675352) is 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide is CCCCCCNC(=S)N1CCN(CCN(C)C)CC1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide?
The InChIKey is IOZQVMWKLJKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4S/c1-4-5-6-7-8-16-15(20)19-13-11-18(12-14-19)10-9-17(2)3/h4-14H2,1-3H3,(H,16,20).
What are the key properties of 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide?
4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide has a molecular weight of 300.52 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide is sourced from PubChem (CID 60675352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).