1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea

C15H24N4O3S — CID 167916777

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea
SMILESCC(C)n1ncc2c1C(NC(=O)NC1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C15H24N4O3S/c1-10(2)19-14-11(8-16-19)4-3-5-13(14)18-15(20)17-12-6-7-23(21,22)9-12/h8,10,12-13H,3-7,9H2,1-2H3,(H2,17,18,20)
InChIKeyFITPJDISFKSZOC-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.33
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea

1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea (PubChem CID 167916777) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea
PubChem CID167916777
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea
SMILESCC(C)n1ncc2c1C(NC(=O)NC1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C15H24N4O3S/c1-10(2)19-14-11(8-16-19)4-3-5-13(14)18-15(20)17-12-6-7-23(21,22)9-12/h8,10,12-13H,3-7,9H2,1-2H3,(H2,17,18,20)
InChIKeyFITPJDISFKSZOC-UHFFFAOYSA-N
XLogP1.33
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea (CID 167916777) is 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea is CC(C)n1ncc2c1C(NC(=O)NC1CCS(=O)(=O)C1)CCC2.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea?
The InChIKey is FITPJDISFKSZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-10(2)19-14-11(8-16-19)4-3-5-13(14)18-15(20)17-12-6-7-23(21,22)9-12/h8,10,12-13H,3-7,9H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea has a molecular weight of 340.45 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(1-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)urea is sourced from PubChem (CID 167916777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).