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

C12H16N6S — CID 134142772

IUPAC1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
SMILESCC(C)(C)NC(=S)Nc1cc(-n2cccn2)ncn1
InChIInChI=1S/C12H16N6S/c1-12(2,3)17-11(19)16-9-7-10(14-8-13-9)18-6-4-5-15-18/h4-8H,1-3H3,(H2,13,14,16,17,19)
InChIKeyCVASPMAODNTPIP-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.75
Rot. Bonds2

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

1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea (PubChem CID 134142772) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
PubChem CID134142772
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
SMILESCC(C)(C)NC(=S)Nc1cc(-n2cccn2)ncn1
InChIInChI=1S/C12H16N6S/c1-12(2,3)17-11(19)16-9-7-10(14-8-13-9)18-6-4-5-15-18/h4-8H,1-3H3,(H2,13,14,16,17,19)
InChIKeyCVASPMAODNTPIP-UHFFFAOYSA-N
XLogP1.75
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea (CID 134142772) is 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea is CC(C)(C)NC(=S)Nc1cc(-n2cccn2)ncn1.
What is the InChIKey of 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
The InChIKey is CVASPMAODNTPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c1-12(2,3)17-11(19)16-9-7-10(14-8-13-9)18-6-4-5-15-18/h4-8H,1-3H3,(H2,13,14,16,17,19).
What are the key properties of 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea?
1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea has a molecular weight of 276.37 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea is sourced from PubChem (CID 134142772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).