bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)

C22H24F4N2S2Ti — CID 158806403

IUPACbis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)
SMILESCCCCC(=S)Nc1ccc(F)[c-]c1F.CCCCC(=S)Nc1ccc(F)[c-]c1F.[Ti+2]
InChIInChI=1S/2C11H12F2NS.Ti/c2*1-2-3-4-11(15)14-10-6-5-8(12)7-9(10)13;/h2*5-6H,2-4H2,1H3,(H,14,15);/q2*-1;+2
InChIKeyIXCFRIXRNSDHFZ-UHFFFAOYSA-N
MW504.44 g/mol
LogP7.39
Rot. Bonds8

About bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)

bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+) (PubChem CID 158806403) has the molecular formula C22H24F4N2S2Ti and a molecular weight of 504.44 g/mol. Its IUPAC name is bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+).

Molecular Properties

Compound Namebis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)
PubChem CID158806403
Molecular FormulaC22H24F4N2S2Ti
Molecular Weight504.44 g/mol
Exact Mass504.08
IUPAC Namebis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)
SMILESCCCCC(=S)Nc1ccc(F)[c-]c1F.CCCCC(=S)Nc1ccc(F)[c-]c1F.[Ti+2]
InChIInChI=1S/2C11H12F2NS.Ti/c2*1-2-3-4-11(15)14-10-6-5-8(12)7-9(10)13;/h2*5-6H,2-4H2,1H3,(H,14,15);/q2*-1;+2
InChIKeyIXCFRIXRNSDHFZ-UHFFFAOYSA-N
XLogP7.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)
CID 172802898
bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+)
CID 154426745
N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium
CID 152656325
bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+)
CID 139795698
N-phenyloctanethioamide
CID 3767527
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)
CID 22501554
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465
N-butyl-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999475

Frequently Asked Questions

What is the IUPAC name of bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)?
The IUPAC name of bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+) (CID 158806403) is bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+).
What is the SMILES notation for bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)?
The canonical SMILES for bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+) is CCCCC(=S)Nc1ccc(F)[c-]c1F.CCCCC(=S)Nc1ccc(F)[c-]c1F.[Ti+2].
What is the InChIKey of bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)?
The InChIKey is IXCFRIXRNSDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12F2NS.Ti/c2*1-2-3-4-11(15)14-10-6-5-8(12)7-9(10)13;/h2*5-6H,2-4H2,1H3,(H,14,15);/q2*-1;+2.
What are the key properties of bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)?
bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+) has a molecular weight of 504.44 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+) is sourced from PubChem (CID 158806403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).