3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide

C10H16N4S — CID 60922430

IUPAC3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide
SMILESCc1cc(N(C)CCC(N)=S)nc(C)n1
InChIInChI=1S/C10H16N4S/c1-7-6-10(13-8(2)12-7)14(3)5-4-9(11)15/h6H,4-5H2,1-3H3,(H2,11,15)
InChIKeyVWPPQGYZHMIQHS-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.21
Rot. Bonds4

About 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide

3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide (PubChem CID 60922430) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide
PubChem CID60922430
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide
SMILESCc1cc(N(C)CCC(N)=S)nc(C)n1
InChIInChI=1S/C10H16N4S/c1-7-6-10(13-8(2)12-7)14(3)5-4-9(11)15/h6H,4-5H2,1-3H3,(H2,11,15)
InChIKeyVWPPQGYZHMIQHS-UHFFFAOYSA-N
XLogP1.21
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.21
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

N'-(2,6-dimethylpyrimidin-4-yl)-N'-methyl-N-propylethane-1,2-diamine
CID 62593196
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
2-methyl-6-[methyl(propyl)amino]pyridine-4-carbothioamide
CID 114767217
N'-hydroxy-3-[methyl-(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]propanimidamide
CID 43517237
4-N,2-dimethyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 80847662
N'-(2,6-dimethylpyrimidin-4-yl)-N'-ethylethane-1,2-diamine
CID 63765131
N,2,6-trimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-4-amine
CID 126805477
3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide
CID 62785660
3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-N'-hydroxybutanimidamide
CID 55175699
3-[(4-bromo-1,3-thiazol-2-yl)-methylamino]propanethioamide
CID 79399462
4-N-butyl-4-N,2-dimethylpyrimidine-4,6-diamine
CID 80753579
3-[(6-cyclopropyl-2-methylpyrimidin-4-yl)-methylamino]propanoic acid
CID 83841920

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide?
The IUPAC name of 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide (CID 60922430) is 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide.
What is the SMILES notation for 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide?
The canonical SMILES for 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide is Cc1cc(N(C)CCC(N)=S)nc(C)n1.
What is the InChIKey of 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide?
The InChIKey is VWPPQGYZHMIQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-7-6-10(13-8(2)12-7)14(3)5-4-9(11)15/h6H,4-5H2,1-3H3,(H2,11,15).
What are the key properties of 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide?
3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide has a molecular weight of 224.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylpyrimidin-4-yl)-methylamino]propanethioamide is sourced from PubChem (CID 60922430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).