2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole

C14H14N2OS2 — CID 154100729

IUPAC2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole
SMILESCCCCOc1nc(-c2ccc(N=C=S)cc2)cs1
InChIInChI=1S/C14H14N2OS2/c1-2-3-8-17-14-16-13(9-19-14)11-4-6-12(7-5-11)15-10-18/h4-7,9H,2-3,8H2,1H3
InChIKeyJXPKXWVCGMWKBS-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.72
Rot. Bonds6

About 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole

2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole (PubChem CID 154100729) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole
PubChem CID154100729
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole
SMILESCCCCOc1nc(-c2ccc(N=C=S)cc2)cs1
InChIInChI=1S/C14H14N2OS2/c1-2-3-8-17-14-16-13(9-19-14)11-4-6-12(7-5-11)15-10-18/h4-7,9H,2-3,8H2,1H3
InChIKeyJXPKXWVCGMWKBS-UHFFFAOYSA-N
XLogP4.72
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole?
The IUPAC name of 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole (CID 154100729) is 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole.
What is the SMILES notation for 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole?
The canonical SMILES for 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole is CCCCOc1nc(-c2ccc(N=C=S)cc2)cs1.
What is the InChIKey of 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole?
The InChIKey is JXPKXWVCGMWKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c1-2-3-8-17-14-16-13(9-19-14)11-4-6-12(7-5-11)15-10-18/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole?
2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole has a molecular weight of 290.41 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole is sourced from PubChem (CID 154100729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).