1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea

C15H24N4O3S — CID 138025003

IUPAC1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea
SMILESCC(C)(C)n1nccc1NC(=O)NC1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H24N4O3S/c1-15(2,3)19-13(6-7-16-19)18-14(20)17-10-8-11-4-5-12(9-10)23(11,21)22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyDLSISXVLBLXLMK-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.87
Rot. Bonds2

About 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea

1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea (PubChem CID 138025003) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea.

Molecular Properties

Compound Name1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea
PubChem CID138025003
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea
SMILESCC(C)(C)n1nccc1NC(=O)NC1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H24N4O3S/c1-15(2,3)19-13(6-7-16-19)18-14(20)17-10-8-11-4-5-12(9-10)23(11,21)22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyDLSISXVLBLXLMK-UHFFFAOYSA-N
XLogP1.87
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea?
The IUPAC name of 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea (CID 138025003) is 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea.
What is the SMILES notation for 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea?
The canonical SMILES for 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea is CC(C)(C)n1nccc1NC(=O)NC1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea?
The InChIKey is DLSISXVLBLXLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-15(2,3)19-13(6-7-16-19)18-14(20)17-10-8-11-4-5-12(9-10)23(11,21)22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea?
1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea has a molecular weight of 340.45 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrazol-3-yl)-3-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)urea is sourced from PubChem (CID 138025003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).