2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide

C11H17N5S — CID 114086676

IUPAC2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
SMILESCC1CN(C)CCN1c1nccc(C(N)=S)n1
InChIInChI=1S/C11H17N5S/c1-8-7-15(2)5-6-16(8)11-13-4-3-9(14-11)10(12)17/h3-4,8H,5-7H2,1-2H3,(H2,12,17)
InChIKeyFHJBSZDXCISCSA-UHFFFAOYSA-N
MW251.36 g/mol
LogP0.25
Rot. Bonds2

About 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide

2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide (PubChem CID 114086676) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
PubChem CID114086676
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
SMILESCC1CN(C)CCN1c1nccc(C(N)=S)n1
InChIInChI=1S/C11H17N5S/c1-8-7-15(2)5-6-16(8)11-13-4-3-9(14-11)10(12)17/h3-4,8H,5-7H2,1-2H3,(H2,12,17)
InChIKeyFHJBSZDXCISCSA-UHFFFAOYSA-N
XLogP0.25
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide
CID 114086675
3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide
CID 114086681
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
CID 107548161
2-(2-ethylpyrrolidin-1-yl)pyrimidine-4-carbothioamide
CID 107546728
2-(azepan-1-yl)pyrimidine-4-carbothioamide
CID 107546180
2-(2-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 175877318
2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carbothioamide
CID 107546542
2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidine-4-carbothioamide
CID 107546214
2-(2-ethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbothioamide
CID 107547470
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547438
1-(4-carbamothioylpyrimidin-2-yl)pyrrolidine-3-carboxamide
CID 114081983
N'-hydroxy-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidamide
CID 136906851

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide (CID 114086676) is 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide is CC1CN(C)CCN1c1nccc(C(N)=S)n1.
What is the InChIKey of 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide?
The InChIKey is FHJBSZDXCISCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-8-7-15(2)5-6-16(8)11-13-4-3-9(14-11)10(12)17/h3-4,8H,5-7H2,1-2H3,(H2,12,17).
What are the key properties of 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide?
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide has a molecular weight of 251.36 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide is sourced from PubChem (CID 114086676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).