4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide

C15H25N5S — CID 63883270

IUPAC4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide
SMILESCN(C)CCN1CCN(Cc2ccnc(C(N)=S)c2)CC1
InChIInChI=1S/C15H25N5S/c1-18(2)5-6-19-7-9-20(10-8-19)12-13-3-4-17-14(11-13)15(16)21/h3-4,11H,5-10,12H2,1-2H3,(H2,16,21)
InChIKeyDIAQSVJHAGHBAA-UHFFFAOYSA-N
MW307.47 g/mol
LogP0.40
Rot. Bonds6

About 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide

4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide (PubChem CID 63883270) has the molecular formula C15H25N5S and a molecular weight of 307.47 g/mol. Its IUPAC name is 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide
PubChem CID63883270
Molecular FormulaC15H25N5S
Molecular Weight307.47 g/mol
Exact Mass307.18
IUPAC Name4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide
SMILESCN(C)CCN1CCN(Cc2ccnc(C(N)=S)c2)CC1
InChIInChI=1S/C15H25N5S/c1-18(2)5-6-19-7-9-20(10-8-19)12-13-3-4-17-14(11-13)15(16)21/h3-4,11H,5-10,12H2,1-2H3,(H2,16,21)
InChIKeyDIAQSVJHAGHBAA-UHFFFAOYSA-N
XLogP0.40
TPSA48.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide (CID 63883270) is 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide is CN(C)CCN1CCN(Cc2ccnc(C(N)=S)c2)CC1.
What is the InChIKey of 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide?
The InChIKey is DIAQSVJHAGHBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5S/c1-18(2)5-6-19-7-9-20(10-8-19)12-13-3-4-17-14(11-13)15(16)21/h3-4,11H,5-10,12H2,1-2H3,(H2,16,21).
What are the key properties of 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide?
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide has a molecular weight of 307.47 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63883270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).