2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide

C14H23N5S — CID 63342162

IUPAC2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2cc(C)nc(C)n2)CC1
InChIInChI=1S/C14H23N5S/c1-4-12(14(15)20)18-5-7-19(8-6-18)13-9-10(2)16-11(3)17-13/h9,12H,4-8H2,1-3H3,(H2,15,20)
InChIKeyDNEXRNYBBBMXIE-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.28
Rot. Bonds4

About 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide

2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide (PubChem CID 63342162) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide
PubChem CID63342162
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(c2cc(C)nc(C)n2)CC1
InChIInChI=1S/C14H23N5S/c1-4-12(14(15)20)18-5-7-19(8-6-18)13-9-10(2)16-11(3)17-13/h9,12H,4-8H2,1-3H3,(H2,15,20)
InChIKeyDNEXRNYBBBMXIE-UHFFFAOYSA-N
XLogP1.28
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012254
2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pentanethioamide
CID 63342588
2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanethioamide
CID 63342498
2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide
CID 63872814
4-(4-butan-2-ylpiperazin-1-yl)-6-methylpyrimidin-2-amine
CID 80832150
2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N'-hydroxybutanimidamide
CID 77012258
N-tert-butyl-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 86868244
4-[6-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl]morpholine
CID 146078312
2-(4-butan-2-ylpiperazin-1-yl)-6-methylpyridine-4-carbonitrile
CID 114766208
2-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine
CID 66332259
2,4-dimethyl-6-(4-phenylpiperazin-1-yl)pyrimidine;hydrochloride
CID 16805641
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
CID 83041982

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide (CID 63342162) is 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(c2cc(C)nc(C)n2)CC1.
What is the InChIKey of 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide?
The InChIKey is DNEXRNYBBBMXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-4-12(14(15)20)18-5-7-19(8-6-18)13-9-10(2)16-11(3)17-13/h9,12H,4-8H2,1-3H3,(H2,15,20).
What are the key properties of 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide?
2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide has a molecular weight of 293.44 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63342162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).