1-(2,4-difluorophenyl)-3-octylthiourea

C15H22F2N2S — CID 19651018

IUPAC1-(2,4-difluorophenyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H22F2N2S/c1-2-3-4-5-6-7-10-18-15(20)19-14-9-8-12(16)11-13(14)17/h8-9,11H,2-7,10H2,1H3,(H2,18,19,20)
InChIKeyBUOPTACVGMKONN-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.61
Rot. Bonds8

About 1-(2,4-difluorophenyl)-3-octylthiourea

1-(2,4-difluorophenyl)-3-octylthiourea (PubChem CID 19651018) has the molecular formula C15H22F2N2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-octylthiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-octylthiourea
PubChem CID19651018
Molecular FormulaC15H22F2N2S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name1-(2,4-difluorophenyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H22F2N2S/c1-2-3-4-5-6-7-10-18-15(20)19-14-9-8-12(16)11-13(14)17/h8-9,11H,2-7,10H2,1H3,(H2,18,19,20)
InChIKeyBUOPTACVGMKONN-UHFFFAOYSA-N
XLogP4.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
2,4-difluoro-N-nonylaniline
CID 43129325
1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 92511958
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(2-bromo-4-fluorophenyl)-3-propylthiourea
CID 115583541
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-octylthiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-octylthiourea (CID 19651018) is 1-(2,4-difluorophenyl)-3-octylthiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-octylthiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-octylthiourea is CCCCCCCCNC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-octylthiourea?
The InChIKey is BUOPTACVGMKONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2S/c1-2-3-4-5-6-7-10-18-15(20)19-14-9-8-12(16)11-13(14)17/h8-9,11H,2-7,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-octylthiourea?
1-(2,4-difluorophenyl)-3-octylthiourea has a molecular weight of 300.42 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-octylthiourea is sourced from PubChem (CID 19651018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).