3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide

C12H18N4S — CID 114086681

IUPAC3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide
SMILESCC1CN(C)CCN1c1cccnc1C(N)=S
InChIInChI=1S/C12H18N4S/c1-9-8-15(2)6-7-16(9)10-4-3-5-14-11(10)12(13)17/h3-5,9H,6-8H2,1-2H3,(H2,13,17)
InChIKeyFYFIVQZCROTUHF-UHFFFAOYSA-N
MW250.37 g/mol
LogP0.86
Rot. Bonds2

About 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide

3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide (PubChem CID 114086681) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide
PubChem CID114086681
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide
SMILESCC1CN(C)CCN1c1cccnc1C(N)=S
InChIInChI=1S/C12H18N4S/c1-9-8-15(2)6-7-16(9)10-4-3-5-14-11(10)12(13)17/h3-5,9H,6-8H2,1-2H3,(H2,13,17)
InChIKeyFYFIVQZCROTUHF-UHFFFAOYSA-N
XLogP0.86
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 50.86
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

3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide
CID 114086675
2-(2,4-dimethylpiperazin-1-yl)pyrimidine-4-carbothioamide
CID 114086676
2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide
CID 114086677
(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114087574
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide
CID 113335717
3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-N'-hydroxypyridine-2-carboximidamide
CID 136726402
3-[(2,4-dimethylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
CID 114087968
(1R)-1-[2-(2,4-dimethylpiperazin-1-yl)-6-fluorophenyl]ethanol
CID 114087415
3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 114541181
3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596742
methyl 4-(2-carbamothioyl-3-pyridinyl)morpholine-2-carboxylate
CID 115534882
1-[2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-pyridinyl]ethanamine
CID 114087020

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide?
The IUPAC name of 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide (CID 114086681) is 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide is CC1CN(C)CCN1c1cccnc1C(N)=S.
What is the InChIKey of 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide?
The InChIKey is FYFIVQZCROTUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9-8-15(2)6-7-16(9)10-4-3-5-14-11(10)12(13)17/h3-5,9H,6-8H2,1-2H3,(H2,13,17).
What are the key properties of 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide?
3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpiperazin-1-yl)pyridine-2-carbothioamide is sourced from PubChem (CID 114086681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).