1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea

C10H16N4S — CID 133203103

IUPAC1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea
SMILESCCC(C)NC(=S)Nc1nccc(C)n1
InChIInChI=1S/C10H16N4S/c1-4-7(2)13-10(15)14-9-11-6-5-8(3)12-9/h5-7H,4H2,1-3H3,(H2,11,12,13,14,15)
InChIKeyJQFMPORAZGLAOJ-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.87
Rot. Bonds3

About 1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea

1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea (PubChem CID 133203103) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea
PubChem CID133203103
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea
SMILESCCC(C)NC(=S)Nc1nccc(C)n1
InChIInChI=1S/C10H16N4S/c1-4-7(2)13-10(15)14-9-11-6-5-8(3)12-9/h5-7H,4H2,1-3H3,(H2,11,12,13,14,15)
InChIKeyJQFMPORAZGLAOJ-UHFFFAOYSA-N
XLogP1.87
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea (CID 133203103) is 1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea is CCC(C)NC(=S)Nc1nccc(C)n1.
What is the InChIKey of 1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea?
The InChIKey is JQFMPORAZGLAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-4-7(2)13-10(15)14-9-11-6-5-8(3)12-9/h5-7H,4H2,1-3H3,(H2,11,12,13,14,15).
What are the key properties of 1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea?
1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea has a molecular weight of 224.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(4-methylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 133203103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).