1-isothiocyanatotetracosane

C25H49NS — CID 175827875

IUPAC1-isothiocyanatotetracosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCN=C=S
InChIInChI=1S/C25H49NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-27/h2-24H2,1H3
InChIKeyIIKRLWBSDXPOGA-UHFFFAOYSA-N
MW395.74 g/mol
LogP9.69
Rot. Bonds23

About 1-isothiocyanatotetracosane

1-isothiocyanatotetracosane (PubChem CID 175827875) has the molecular formula C25H49NS and a molecular weight of 395.74 g/mol. Its IUPAC name is 1-isothiocyanatotetracosane.

Molecular Properties

Compound Name1-isothiocyanatotetracosane
PubChem CID175827875
Molecular FormulaC25H49NS
Molecular Weight395.74 g/mol
Exact Mass395.36
IUPAC Name1-isothiocyanatotetracosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCN=C=S
InChIInChI=1S/C25H49NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-27/h2-24H2,1H3
InChIKeyIIKRLWBSDXPOGA-UHFFFAOYSA-N
XLogP9.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.74
LogP ≤ 59.69
H-Bond Donors ≤ 50
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;1-isothiocyanatododecane
CID 173360383
1-isothiocyanatopentane;λ2-stannane
CID 173286662
N,N'-dioctadecylmethanediimine
CID 10918627
1-isocyanatodotriacontane
CID 87857577
1-isoselenocyanatoheptane
CID 172734462
3-isothiocyanato-N,N-dipropylpropan-1-amine
CID 154188985
N'-pentyl-N-propylmethanediimine
CID 88904849
3-(4-isothiocyanatobutyl)octadecan-2-one;2-(4-isothiocyanatobutyl)pentadecanoic acid;2-(2-isothiocyanatoethyl)pentadecanoic acid;2-(3-isothiocyanatopropyl)pentadecanoic acid
CID 158013950
2-(dodecylamino)-6-isothiocyanatohexanoic acid
CID 169308286
1-thionitrosodecane
CID 87353659
1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid
CID 169308291

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatotetracosane?
The IUPAC name of 1-isothiocyanatotetracosane (CID 175827875) is 1-isothiocyanatotetracosane.
What is the SMILES notation for 1-isothiocyanatotetracosane?
The canonical SMILES for 1-isothiocyanatotetracosane is CCCCCCCCCCCCCCCCCCCCCCCCN=C=S.
What is the InChIKey of 1-isothiocyanatotetracosane?
The InChIKey is IIKRLWBSDXPOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-25-27/h2-24H2,1H3.
What are the key properties of 1-isothiocyanatotetracosane?
1-isothiocyanatotetracosane has a molecular weight of 395.74 g/mol, XLogP of 9.69, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatotetracosane is sourced from PubChem (CID 175827875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).