1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C19H25N5O2S — CID 137453161

IUPAC1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)n1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C19H25N5O2S/c1-12(2)24-10-9-17(22-24)27(20,26)23-19(25)21-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-12H,3-8H2,1-2H3,(H3,20,21,23,25,26)
InChIKeyMMPSDZURSJKDME-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.37
Rot. Bonds3

About 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 137453161) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID137453161
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)n1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C19H25N5O2S/c1-12(2)24-10-9-17(22-24)27(20,26)23-19(25)21-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-12H,3-8H2,1-2H3,(H3,20,21,23,25,26)
InChIKeyMMPSDZURSJKDME-UHFFFAOYSA-N
XLogP3.37
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 137453161) is 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)n1ccc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is MMPSDZURSJKDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-12(2)24-10-9-17(22-24)27(20,26)23-19(25)21-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-12H,3-8H2,1-2H3,(H3,20,21,23,25,26).
What are the key properties of 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 387.51 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-oxo-(1-propan-2-ylpyrazol-3-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 137453161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).