1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea

C15H19F3N2OS — CID 14650933

IUPAC1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea
SMILESC=CCSc1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C)C
InChIInChI=1S/C15H19F3N2OS/c1-5-8-22-12-7-6-10(15(16,17)18)9-11(12)19-13(21)20-14(2,3)4/h5-7,9H,1,8H2,2-4H3,(H2,19,20,21)
InChIKeyQHKSKCMGGYQTAT-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.90
Rot. Bonds4

About 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea

1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 14650933) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea
PubChem CID14650933
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC Name1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea
SMILESC=CCSc1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C)C
InChIInChI=1S/C15H19F3N2OS/c1-5-8-22-12-7-6-10(15(16,17)18)9-11(12)19-13(21)20-14(2,3)4/h5-7,9H,1,8H2,2-4H3,(H2,19,20,21)
InChIKeyQHKSKCMGGYQTAT-UHFFFAOYSA-N
XLogP4.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2476447
N-2-thienyl-N'-[3-(trifluoromethyl)phenyl]urea
CID 2978958
1-[(2-Fluorophenyl)methyl]-3-(2-methylsulfanylphenyl)urea
CID 2823074
1-[2-Methylsulfanyl-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 2804411
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
CID 4799119
1-[4-Fluoro-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 71568547
[2-(2,2-Difluoroethylsulfanyl)-5-fluorophenyl]urea
CID 72129710
2-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 3774216
1-{2-[(4-Methylphenyl)sulfanyl]ethyl}-3-phenylurea
CID 253252
1-Tert-butyl-3-[2-(2-cyanoethylsulfanyl)phenyl]urea
CID 2731522
1-[4-(Methylsulfanyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 307676
1-[2-(Methylsulfanyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 970590

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea (CID 14650933) is 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea is C=CCSc1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QHKSKCMGGYQTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS/c1-5-8-22-12-7-6-10(15(16,17)18)9-11(12)19-13(21)20-14(2,3)4/h5-7,9H,1,8H2,2-4H3,(H2,19,20,21).
What are the key properties of 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea?
1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 332.39 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 14650933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).