1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea

C9H10N6S — CID 134141651

IUPAC1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
SMILESCNC(=S)Nc1cc(-n2cccn2)ncn1
InChIInChI=1S/C9H10N6S/c1-10-9(16)14-7-5-8(12-6-11-7)15-4-2-3-13-15/h2-6H,1H3,(H2,10,11,12,14,16)
InChIKeyACBMRNBKVQOCKO-UHFFFAOYSA-N
MW234.29 g/mol
LogP0.58
Rot. Bonds2

About 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea

1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea (PubChem CID 134141651) has the molecular formula C9H10N6S and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
PubChem CID134141651
Molecular FormulaC9H10N6S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
SMILESCNC(=S)Nc1cc(-n2cccn2)ncn1
InChIInChI=1S/C9H10N6S/c1-10-9(16)14-7-5-8(12-6-11-7)15-4-2-3-13-15/h2-6H,1H3,(H2,10,11,12,14,16)
InChIKeyACBMRNBKVQOCKO-UHFFFAOYSA-N
XLogP0.58
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The IUPAC name of 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea (CID 134141651) is 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The canonical SMILES for 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea is CNC(=S)Nc1cc(-n2cccn2)ncn1.
What is the InChIKey of 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The InChIKey is ACBMRNBKVQOCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6S/c1-10-9(16)14-7-5-8(12-6-11-7)15-4-2-3-13-15/h2-6H,1H3,(H2,10,11,12,14,16).
What are the key properties of 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea has a molecular weight of 234.29 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea is sourced from PubChem (CID 134141651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).