N-(4-ethoxyphenyl)pyridine-4-carbothioamide

C14H14N2OS — CID 801800

IUPACN-(4-ethoxyphenyl)pyridine-4-carbothioamide
SMILESCCOc1ccc(NC(=S)c2ccncc2)cc1
InChIInChI=1S/C14H14N2OS/c1-2-17-13-5-3-12(4-6-13)16-14(18)11-7-9-15-10-8-11/h3-10H,2H2,1H3,(H,16,18)
InChIKeyKXPCXZBZOXMXDP-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.27
Rot. Bonds4

About N-(4-ethoxyphenyl)pyridine-4-carbothioamide

N-(4-ethoxyphenyl)pyridine-4-carbothioamide (PubChem CID 801800) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)pyridine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)pyridine-4-carbothioamide
PubChem CID801800
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC NameN-(4-ethoxyphenyl)pyridine-4-carbothioamide
SMILESCCOc1ccc(NC(=S)c2ccncc2)cc1
InChIInChI=1S/C14H14N2OS/c1-2-17-13-5-3-12(4-6-13)16-14(18)11-7-9-15-10-8-11/h3-10H,2H2,1H3,(H,16,18)
InChIKeyKXPCXZBZOXMXDP-UHFFFAOYSA-N
XLogP3.27
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)pyridine-4-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)pyridine-4-carbothioamide (CID 801800) is N-(4-ethoxyphenyl)pyridine-4-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)pyridine-4-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)pyridine-4-carbothioamide is CCOc1ccc(NC(=S)c2ccncc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)pyridine-4-carbothioamide?
The InChIKey is KXPCXZBZOXMXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-2-17-13-5-3-12(4-6-13)16-14(18)11-7-9-15-10-8-11/h3-10H,2H2,1H3,(H,16,18).
What are the key properties of N-(4-ethoxyphenyl)pyridine-4-carbothioamide?
N-(4-ethoxyphenyl)pyridine-4-carbothioamide has a molecular weight of 258.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)pyridine-4-carbothioamide is sourced from PubChem (CID 801800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).