2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide

C15H16N2O2S — CID 62880001

IUPAC2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCCn1ccc(=O)cc1
InChIInChI=1S/C15H16N2O2S/c16-15(20)13-4-1-2-5-14(13)19-11-3-8-17-9-6-12(18)7-10-17/h1-2,4-7,9-10H,3,8,11H2,(H2,16,20)
InChIKeyDPZXPVYULVZDFP-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.95
Rot. Bonds6

About 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide

2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide (PubChem CID 62880001) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
PubChem CID62880001
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCCn1ccc(=O)cc1
InChIInChI=1S/C15H16N2O2S/c16-15(20)13-4-1-2-5-14(13)19-11-3-8-17-9-6-12(18)7-10-17/h1-2,4-7,9-10H,3,8,11H2,(H2,16,20)
InChIKeyDPZXPVYULVZDFP-UHFFFAOYSA-N
XLogP1.95
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 55126969
2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
CID 80579353
2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 64695287
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[3-(5-methyl-2-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
CID 63206439
2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 43290906
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506
methyl 4-(2-carbamothioylphenoxy)butanoate
CID 43378023

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide?
The IUPAC name of 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide (CID 62880001) is 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide is NC(=S)c1ccccc1OCCCn1ccc(=O)cc1.
What is the InChIKey of 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide?
The InChIKey is DPZXPVYULVZDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c16-15(20)13-4-1-2-5-14(13)19-11-3-8-17-9-6-12(18)7-10-17/h1-2,4-7,9-10H,3,8,11H2,(H2,16,20).
What are the key properties of 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide?
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide has a molecular weight of 288.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 62880001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).