4-ethyl-5-isothiocyanato-1,3-benzothiazole

C10H8N2S2 — CID 45077152

IUPAC4-ethyl-5-isothiocyanato-1,3-benzothiazole
SMILESCCc1c(N=C=S)ccc2scnc12
InChIInChI=1S/C10H8N2S2/c1-2-7-8(11-5-13)3-4-9-10(7)12-6-14-9/h3-4,6H,2H2,1H3
InChIKeyNSLZLJPOUSOIFT-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.59
Rot. Bonds2

About 4-ethyl-5-isothiocyanato-1,3-benzothiazole

4-ethyl-5-isothiocyanato-1,3-benzothiazole (PubChem CID 45077152) has the molecular formula C10H8N2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-ethyl-5-isothiocyanato-1,3-benzothiazole.

Molecular Properties

Compound Name4-ethyl-5-isothiocyanato-1,3-benzothiazole
PubChem CID45077152
Molecular FormulaC10H8N2S2
Molecular Weight220.32 g/mol
Exact Mass220.01
IUPAC Name4-ethyl-5-isothiocyanato-1,3-benzothiazole
SMILESCCc1c(N=C=S)ccc2scnc12
InChIInChI=1S/C10H8N2S2/c1-2-7-8(11-5-13)3-4-9-10(7)12-6-14-9/h3-4,6H,2H2,1H3
InChIKeyNSLZLJPOUSOIFT-UHFFFAOYSA-N
XLogP3.59
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-isothiocyanato-1,3-benzothiazole?
The IUPAC name of 4-ethyl-5-isothiocyanato-1,3-benzothiazole (CID 45077152) is 4-ethyl-5-isothiocyanato-1,3-benzothiazole.
What is the SMILES notation for 4-ethyl-5-isothiocyanato-1,3-benzothiazole?
The canonical SMILES for 4-ethyl-5-isothiocyanato-1,3-benzothiazole is CCc1c(N=C=S)ccc2scnc12.
What is the InChIKey of 4-ethyl-5-isothiocyanato-1,3-benzothiazole?
The InChIKey is NSLZLJPOUSOIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2/c1-2-7-8(11-5-13)3-4-9-10(7)12-6-14-9/h3-4,6H,2H2,1H3.
What are the key properties of 4-ethyl-5-isothiocyanato-1,3-benzothiazole?
4-ethyl-5-isothiocyanato-1,3-benzothiazole has a molecular weight of 220.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-isothiocyanato-1,3-benzothiazole is sourced from PubChem (CID 45077152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).