3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide

C14H23N3O2S — CID 82965009

IUPAC3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide
SMILESCCOCCN(CCOCC)c1cccnc1C(N)=S
InChIInChI=1S/C14H23N3O2S/c1-3-18-10-8-17(9-11-19-4-2)12-6-5-7-16-13(12)14(15)20/h5-7H,3-4,8-11H2,1-2H3,(H2,15,20)
InChIKeyDXLYCSJSQKPMQW-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.60
Rot. Bonds10

About 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide

3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide (PubChem CID 82965009) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide
PubChem CID82965009
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide
SMILESCCOCCN(CCOCC)c1cccnc1C(N)=S
InChIInChI=1S/C14H23N3O2S/c1-3-18-10-8-17(9-11-19-4-2)12-6-5-7-16-13(12)14(15)20/h5-7H,3-4,8-11H2,1-2H3,(H2,15,20)
InChIKeyDXLYCSJSQKPMQW-UHFFFAOYSA-N
XLogP1.60
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide?
The IUPAC name of 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide (CID 82965009) is 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide?
The canonical SMILES for 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide is CCOCCN(CCOCC)c1cccnc1C(N)=S.
What is the InChIKey of 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide?
The InChIKey is DXLYCSJSQKPMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-18-10-8-17(9-11-19-4-2)12-6-5-7-16-13(12)14(15)20/h5-7H,3-4,8-11H2,1-2H3,(H2,15,20).
What are the key properties of 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide?
3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide has a molecular weight of 297.42 g/mol, XLogP of 1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-ethoxyethyl)amino]pyridine-2-carbothioamide is sourced from PubChem (CID 82965009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).