1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea

C25H33N5O2S — CID 146611481

IUPAC1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea
SMILESCCc1ccc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cc(-c3ccn(C)n3)cc2C(C)C)cc1
InChIInChI=1S/C25H33N5O2S/c1-7-18-8-10-20(11-9-18)33(26,32)29-25(31)27-24-21(16(2)3)14-19(15-22(24)17(4)5)23-12-13-30(6)28-23/h8-17H,7H2,1-6H3,(H3,26,27,29,31,32)
InChIKeyJNJNGKHXAPJBHI-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.83
Rot. Bonds6

About 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea

1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 146611481) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea
PubChem CID146611481
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Name1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea
SMILESCCc1ccc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cc(-c3ccn(C)n3)cc2C(C)C)cc1
InChIInChI=1S/C25H33N5O2S/c1-7-18-8-10-20(11-9-18)33(26,32)29-25(31)27-24-21(16(2)3)14-19(15-22(24)17(4)5)23-12-13-30(6)28-23/h8-17H,7H2,1-6H3,(H3,26,27,29,31,32)
InChIKeyJNJNGKHXAPJBHI-UHFFFAOYSA-N
XLogP5.83
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea (CID 146611481) is 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea is CCc1ccc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cc(-c3ccn(C)n3)cc2C(C)C)cc1.
What is the InChIKey of 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is JNJNGKHXAPJBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-7-18-8-10-20(11-9-18)33(26,32)29-25(31)27-24-21(16(2)3)14-19(15-22(24)17(4)5)23-12-13-30(6)28-23/h8-17H,7H2,1-6H3,(H3,26,27,29,31,32).
What are the key properties of 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea?
1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 467.64 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 146611481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).