1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea

C26H44FN3S — CID 3914155

IUPAC1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccc(F)cc1
InChIInChI=1S/C26H44FN3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-26(31)30-29-23-24-18-20-25(27)21-19-24/h18-21,23H,2-17,22H2,1H3,(H2,28,30,31)
InChIKeyJTZGJUSGXZNYJD-UHFFFAOYSA-N
MW449.72 g/mol
LogP7.89
Rot. Bonds19

About 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea

1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea (PubChem CID 3914155) has the molecular formula C26H44FN3S and a molecular weight of 449.72 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
PubChem CID3914155
Molecular FormulaC26H44FN3S
Molecular Weight449.72 g/mol
Exact Mass449.32
IUPAC Name1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccc(F)cc1
InChIInChI=1S/C26H44FN3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-26(31)30-29-23-24-18-20-25(27)21-19-24/h18-21,23H,2-17,22H2,1H3,(H2,28,30,31)
InChIKeyJTZGJUSGXZNYJD-UHFFFAOYSA-N
XLogP7.89
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea?
The IUPAC name of 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea (CID 3914155) is 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea is CCCCCCCCCCCCCCCCCCNC(=S)NN=Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea?
The InChIKey is JTZGJUSGXZNYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44FN3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-26(31)30-29-23-24-18-20-25(27)21-19-24/h18-21,23H,2-17,22H2,1H3,(H2,28,30,31).
What are the key properties of 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea?
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea has a molecular weight of 449.72 g/mol, XLogP of 7.89, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea is sourced from PubChem (CID 3914155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).