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

C13H18F2N2S — CID 19650768

IUPAC1-(2,4-difluorophenyl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C13H18F2N2S/c1-2-3-4-5-8-16-13(18)17-12-7-6-10(14)9-11(12)15/h6-7,9H,2-5,8H2,1H3,(H2,16,17,18)
InChIKeyVMEIZADLSVKLHZ-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.83
Rot. Bonds6

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

1-(2,4-difluorophenyl)-3-hexylthiourea (PubChem CID 19650768) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-hexylthiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-hexylthiourea
PubChem CID19650768
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name1-(2,4-difluorophenyl)-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C13H18F2N2S/c1-2-3-4-5-8-16-13(18)17-12-7-6-10(14)9-11(12)15/h6-7,9H,2-5,8H2,1H3,(H2,16,17,18)
InChIKeyVMEIZADLSVKLHZ-UHFFFAOYSA-N
XLogP3.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.83
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-octylthiourea
CID 19651018
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-hexylthiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-hexylthiourea (CID 19650768) is 1-(2,4-difluorophenyl)-3-hexylthiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-hexylthiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-hexylthiourea is CCCCCCNC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-hexylthiourea?
The InChIKey is VMEIZADLSVKLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-2-3-4-5-8-16-13(18)17-12-7-6-10(14)9-11(12)15/h6-7,9H,2-5,8H2,1H3,(H2,16,17,18).
What are the key properties of 1-(2,4-difluorophenyl)-3-hexylthiourea?
1-(2,4-difluorophenyl)-3-hexylthiourea has a molecular weight of 272.36 g/mol, XLogP of 3.83, 6 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-hexylthiourea is sourced from PubChem (CID 19650768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).