1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C16H19F3N2OS — CID 5019302

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCC1=CCCCC1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2OS/c17-16(18,19)23-14-8-6-13(7-9-14)21-15(22)20-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H2,20,21,22)
InChIKeyNGTWTZASDDGBMS-UHFFFAOYSA-N
MW344.40 g/mol
LogP5.31
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 5019302) has the molecular formula C16H19F3N2OS and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID5019302
Molecular FormulaC16H19F3N2OS
Molecular Weight344.40 g/mol
Exact Mass344.12
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCCC1=CCCCC1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2OS/c17-16(18,19)23-14-8-6-13(7-9-14)21-15(22)20-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H2,20,21,22)
InChIKeyNGTWTZASDDGBMS-UHFFFAOYSA-N
XLogP5.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.40
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 5019302) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(NCCC1=CCCCC1)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is NGTWTZASDDGBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2OS/c17-16(18,19)23-14-8-6-13(7-9-14)21-15(22)20-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H2,20,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 344.40 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 5019302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).