2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide

C14H20N6S — CID 107548151

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCCCn2nc(C)cc2C)n1
InChIInChI=1S/C14H20N6S/c1-9-8-12(13(15)21)18-14(17-9)16-5-4-6-20-11(3)7-10(2)19-20/h7-8H,4-6H2,1-3H3,(H2,15,21)(H,16,17,18)
InChIKeyMHBLGHCLOUYJRW-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.73
Rot. Bonds6

About 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide

2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide (PubChem CID 107548151) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide
PubChem CID107548151
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(NCCCn2nc(C)cc2C)n1
InChIInChI=1S/C14H20N6S/c1-9-8-12(13(15)21)18-14(17-9)16-5-4-6-20-11(3)7-10(2)19-20/h7-8H,4-6H2,1-3H3,(H2,15,21)(H,16,17,18)
InChIKeyMHBLGHCLOUYJRW-UHFFFAOYSA-N
XLogP1.73
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.73
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-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 86816276
6-methyl-2-(3-pyrazol-1-ylpropylamino)pyrimidine-4-carbothioamide
CID 107548008
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbothioamide
CID 114536969
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 114542222
6-methyl-2-(3-propoxypropylamino)pyrimidine-4-carbothioamide
CID 107547891
3-[(4-carbamothioyl-6-methylpyrimidin-2-yl)amino]propanamide
CID 107546644
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 114542225
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 110914283
2-(2,3-dimethylbutylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547586
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 44824469
2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carbothioamide
CID 107547653

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide (CID 107548151) is 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(NCCCn2nc(C)cc2C)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide?
The InChIKey is MHBLGHCLOUYJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S/c1-9-8-12(13(15)21)18-14(17-9)16-5-4-6-20-11(3)7-10(2)19-20/h7-8H,4-6H2,1-3H3,(H2,15,21)(H,16,17,18).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide?
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide has a molecular weight of 304.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107548151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).