6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide

C12H16N6S — CID 107548008

IUPAC6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCCCn2cccn2)n1
InChIInChI=1S/C12H16N6S/c1-9-8-10(11(13)19)17-12(16-9)14-4-2-6-18-7-3-5-15-18/h3,5,7-8H,2,4,6H2,1H3,(H2,13,19)(H,14,16,17)
InChIKeyKWGUOSHNGKRGGB-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.12
Rot. Bonds6

About 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide

6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide (PubChem CID 107548008) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide
PubChem CID107548008
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCCCn2cccn2)n1
InChIInChI=1S/C12H16N6S/c1-9-8-10(11(13)19)17-12(16-9)14-4-2-6-18-7-3-5-15-18/h3,5,7-8H,2,4,6H2,1H3,(H2,13,19)(H,14,16,17)
InChIKeyKWGUOSHNGKRGGB-UHFFFAOYSA-N
XLogP1.12
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide
CID 107548151
2-(3-butoxypropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107548070
6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbothioamide
CID 107547891
6-methyl-2-(2-piperidin-1-ylethylamino)pyrimidine-4-carbothioamide
CID 107546988
3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
CID 107546644
2-hydrazinyl-6-methyl-N-(2-pyrazol-1-ylethyl)pyrimidine-4-carboxamide
CID 114220577
2-[(2-ethylphenyl)methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107547600
5,6-diethyl-N-(3-pyrazol-1-ylpropyl)-1,2,4-triazin-3-amine
CID 105362808
2-methyl-6-(3-pyrazol-1-ylpropylamino)pyridine-4-carbonitrile
CID 114766602
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
6-methyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyrimidine-4-carbothioamide
CID 107548002
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide (CID 107548008) is 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(NCCCn2cccn2)n1.
What is the InChIKey of 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide?
The InChIKey is KWGUOSHNGKRGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-9-8-10(11(13)19)17-12(16-9)14-4-2-6-18-7-3-5-15-18/h3,5,7-8H,2,4,6H2,1H3,(H2,13,19)(H,14,16,17).
What are the key properties of 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide?
6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide has a molecular weight of 276.37 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).