4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

C15H25N5S — CID 63401965

IUPAC4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCN(C)CCN1CCN(C(=S)NCc2cccnc2)CC1
InChIInChI=1S/C15H25N5S/c1-18(2)6-7-19-8-10-20(11-9-19)15(21)17-13-14-4-3-5-16-12-14/h3-5,12H,6-11,13H2,1-2H3,(H,17,21)
InChIKeyHXXIPNINYMWHBP-UHFFFAOYSA-N
MW307.47 g/mol
LogP0.64
Rot. Bonds5

About 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (PubChem CID 63401965) has the molecular formula C15H25N5S and a molecular weight of 307.47 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
PubChem CID63401965
Molecular FormulaC15H25N5S
Molecular Weight307.47 g/mol
Exact Mass307.18
IUPAC Name4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCN(C)CCN1CCN(C(=S)NCc2cccnc2)CC1
InChIInChI=1S/C15H25N5S/c1-18(2)6-7-19-8-10-20(11-9-19)15(21)17-13-14-4-3-5-16-12-14/h3-5,12H,6-11,13H2,1-2H3,(H,17,21)
InChIKeyHXXIPNINYMWHBP-UHFFFAOYSA-N
XLogP0.64
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 50.64
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-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293444
1,1-dimethyl-3-(pyridin-3-ylmethyl)thiourea
CID 2731465
tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
CID 175194066
N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293421
pyridin-3-ylmethylcarbamodithioic acid;hydrochloride
CID 89413120
N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 23823523
3-piperazin-1-yl-N-(pyridin-3-ylmethyl)propanamide
CID 28807813
4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide
CID 60675352
1-N,1-N-dimethyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 47028623
2-N-[2-(dimethylamino)ethyl]-6-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096293
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
2-N-[2-(dimethylamino)ethyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133655

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (CID 63401965) is 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is CN(C)CCN1CCN(C(=S)NCc2cccnc2)CC1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is HXXIPNINYMWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5S/c1-18(2)6-7-19-8-10-20(11-9-19)15(21)17-13-14-4-3-5-16-12-14/h3-5,12H,6-11,13H2,1-2H3,(H,17,21).
What are the key properties of 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 307.47 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 63401965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).