3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea

C20H31F3N4O4S — CID 19779478

IUPAC3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
SMILESCCN(CC)C(C)CCCCS(=O)(=NC(=O)N(C)C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H31F3N4O4S/c1-6-26(7-2)15(3)10-8-9-13-32(31,24-19(28)25(4)5)18-12-11-16(20(21,22)23)14-17(18)27(29)30/h11-12,14-15H,6-10,13H2,1-5H3
InChIKeyUOCBNSQYJZDICS-UHFFFAOYSA-N
MW480.55 g/mol
LogP5.02
Rot. Bonds10

About 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea

3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea (PubChem CID 19779478) has the molecular formula C20H31F3N4O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
PubChem CID19779478
Molecular FormulaC20H31F3N4O4S
Molecular Weight480.55 g/mol
Exact Mass480.20
IUPAC Name3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
SMILESCCN(CC)C(C)CCCCS(=O)(=NC(=O)N(C)C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H31F3N4O4S/c1-6-26(7-2)15(3)10-8-9-13-32(31,24-19(28)25(4)5)18-12-11-16(20(21,22)23)14-17(18)27(29)30/h11-12,14-15H,6-10,13H2,1-5H3
InChIKeyUOCBNSQYJZDICS-UHFFFAOYSA-N
XLogP5.02
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea?
The IUPAC name of 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea (CID 19779478) is 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea?
The canonical SMILES for 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea is CCN(CC)C(C)CCCCS(=O)(=NC(=O)N(C)C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea?
The InChIKey is UOCBNSQYJZDICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O4S/c1-6-26(7-2)15(3)10-8-9-13-32(31,24-19(28)25(4)5)18-12-11-16(20(21,22)23)14-17(18)27(29)30/h11-12,14-15H,6-10,13H2,1-5H3.
What are the key properties of 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea?
3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea has a molecular weight of 480.55 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylamino)hexyl-[2-nitro-4-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea is sourced from PubChem (CID 19779478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).