(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea

C11H20N4S — CID 88875774

IUPAC(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea
SMILESCC(C)n1nc(C(C)(C)C)cc1NC(N)=S
InChIInChI=1S/C11H20N4S/c1-7(2)15-9(13-10(12)16)6-8(14-15)11(3,4)5/h6-7H,1-5H3,(H3,12,13,16)
InChIKeyRSLXUHZGRSKNQD-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.42
Rot. Bonds2

About (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea

(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea (PubChem CID 88875774) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea.

Molecular Properties

Compound Name(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea
PubChem CID88875774
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea
SMILESCC(C)n1nc(C(C)(C)C)cc1NC(N)=S
InChIInChI=1S/C11H20N4S/c1-7(2)15-9(13-10(12)16)6-8(14-15)11(3,4)5/h6-7H,1-5H3,(H3,12,13,16)
InChIKeyRSLXUHZGRSKNQD-UHFFFAOYSA-N
XLogP2.42
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.42
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 (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea?
The IUPAC name of (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea (CID 88875774) is (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea.
What is the SMILES notation for (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea?
The canonical SMILES for (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea is CC(C)n1nc(C(C)(C)C)cc1NC(N)=S.
What is the InChIKey of (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea?
The InChIKey is RSLXUHZGRSKNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-7(2)15-9(13-10(12)16)6-8(14-15)11(3,4)5/h6-7H,1-5H3,(H3,12,13,16).
What are the key properties of (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea?
(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea has a molecular weight of 240.38 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-propan-2-ylpyrazol-5-yl)thiourea is sourced from PubChem (CID 88875774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).