1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea

C15H18BrF3N4OS — CID 51062879

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea
SMILESO=C(NNC(=S)NC1CCCCC1)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H18BrF3N4OS/c16-9-6-7-12(11(8-9)15(17,18)19)21-13(24)22-23-14(25)20-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,20,23,25)(H2,21,22,24)
InChIKeyJDIZQDWCDBIBEG-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.30
Rot. Bonds2

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea (PubChem CID 51062879) has the molecular formula C15H18BrF3N4OS and a molecular weight of 439.30 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea
PubChem CID51062879
Molecular FormulaC15H18BrF3N4OS
Molecular Weight439.30 g/mol
Exact Mass438.03
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea
SMILESO=C(NNC(=S)NC1CCCCC1)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H18BrF3N4OS/c16-9-6-7-12(11(8-9)15(17,18)19)21-13(24)22-23-14(25)20-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,20,23,25)(H2,21,22,24)
InChIKeyJDIZQDWCDBIBEG-UHFFFAOYSA-N
XLogP4.30
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea (CID 51062879) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea is O=C(NNC(=S)NC1CCCCC1)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea?
The InChIKey is JDIZQDWCDBIBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N4OS/c16-9-6-7-12(11(8-9)15(17,18)19)21-13(24)22-23-14(25)20-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,20,23,25)(H2,21,22,24).
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea?
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea has a molecular weight of 439.30 g/mol, XLogP of 4.30, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-(cyclohexylcarbamothioylamino)urea is sourced from PubChem (CID 51062879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).