5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide

C18H16FN3O2S — CID 146249102

IUPAC5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NC3CC(N=C=S)C3)nc2)cc1F
InChIInChI=1S/C18H16FN3O2S/c1-24-17-5-3-11(6-15(17)19)12-2-4-16(20-9-12)18(23)22-14-7-13(8-14)21-10-25/h2-6,9,13-14H,7-8H2,1H3,(H,22,23)
InChIKeyAMCDPKQPHBEJPE-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.26
Rot. Bonds5

About 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide

5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide (PubChem CID 146249102) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide
PubChem CID146249102
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)NC3CC(N=C=S)C3)nc2)cc1F
InChIInChI=1S/C18H16FN3O2S/c1-24-17-5-3-11(6-15(17)19)12-2-4-16(20-9-12)18(23)22-14-7-13(8-14)21-10-25/h2-6,9,13-14H,7-8H2,1H3,(H,22,23)
InChIKeyAMCDPKQPHBEJPE-UHFFFAOYSA-N
XLogP3.26
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide (CID 146249102) is 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide is COc1ccc(-c2ccc(C(=O)NC3CC(N=C=S)C3)nc2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide?
The InChIKey is AMCDPKQPHBEJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-24-17-5-3-11(6-15(17)19)12-2-4-16(20-9-12)18(23)22-14-7-13(8-14)21-10-25/h2-6,9,13-14H,7-8H2,1H3,(H,22,23).
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide?
5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-N-(3-isothiocyanatocyclobutyl)pyridine-2-carboxamide is sourced from PubChem (CID 146249102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).