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

C12H16N6S — CID 134133755

IUPAC1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
SMILESCCCCNC(=S)Nc1cc(-n2cccn2)ncn1
InChIInChI=1S/C12H16N6S/c1-2-3-5-13-12(19)17-10-8-11(15-9-14-10)18-7-4-6-16-18/h4,6-9H,2-3,5H2,1H3,(H2,13,14,15,17,19)
InChIKeyQHRBVHKLBRMZCB-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.75
Rot. Bonds5

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

1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea (PubChem CID 134133755) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
PubChem CID134133755
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
SMILESCCCCNC(=S)Nc1cc(-n2cccn2)ncn1
InChIInChI=1S/C12H16N6S/c1-2-3-5-13-12(19)17-10-8-11(15-9-14-10)18-7-4-6-16-18/h4,6-9H,2-3,5H2,1H3,(H2,13,14,15,17,19)
InChIKeyQHRBVHKLBRMZCB-UHFFFAOYSA-N
XLogP1.75
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The IUPAC name of 1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea (CID 134133755) is 1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The canonical SMILES for 1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea is CCCCNC(=S)Nc1cc(-n2cccn2)ncn1.
What is the InChIKey of 1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The InChIKey is QHRBVHKLBRMZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-2-3-5-13-12(19)17-10-8-11(15-9-14-10)18-7-4-6-16-18/h4,6-9H,2-3,5H2,1H3,(H2,13,14,15,17,19).
What are the key properties of 1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea has a molecular weight of 276.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea is sourced from PubChem (CID 134133755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).