[(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea

C15H20F2N2S — CID 135137349

IUPAC[(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea
SMILESCCCc1ccc(F)c(/C(NC(N)=S)=C(/C)CC)c1F
InChIInChI=1S/C15H20F2N2S/c1-4-6-10-7-8-11(16)12(13(10)17)14(9(3)5-2)19-15(18)20/h7-8H,4-6H2,1-3H3,(H3,18,19,20)/b14-9+
InChIKeyFPKFWCCDMUZBID-NTEUORMPSA-N
MW298.40 g/mol
LogP3.89
Rot. Bonds5

About [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea

[(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea (PubChem CID 135137349) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea.

Molecular Properties

Compound Name[(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea
PubChem CID135137349
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name[(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea
SMILESCCCc1ccc(F)c(/C(NC(N)=S)=C(/C)CC)c1F
InChIInChI=1S/C15H20F2N2S/c1-4-6-10-7-8-11(16)12(13(10)17)14(9(3)5-2)19-15(18)20/h7-8H,4-6H2,1-3H3,(H3,18,19,20)/b14-9+
InChIKeyFPKFWCCDMUZBID-NTEUORMPSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea?
The IUPAC name of [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea (CID 135137349) is [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea.
What is the SMILES notation for [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea?
The canonical SMILES for [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea is CCCc1ccc(F)c(/C(NC(N)=S)=C(/C)CC)c1F.
What is the InChIKey of [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea?
The InChIKey is FPKFWCCDMUZBID-NTEUORMPSA-N. The full InChI is InChI=1S/C15H20F2N2S/c1-4-6-10-7-8-11(16)12(13(10)17)14(9(3)5-2)19-15(18)20/h7-8H,4-6H2,1-3H3,(H3,18,19,20)/b14-9+.
What are the key properties of [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea?
[(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea has a molecular weight of 298.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2,6-difluoro-3-propylphenyl)-2-methylbut-1-enyl]thiourea is sourced from PubChem (CID 135137349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).