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

C15H16N2O2S — CID 62880169

IUPAC3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCCn2ccc(=O)cc2)c1
InChIInChI=1S/C15H16N2O2S/c16-15(20)12-3-1-4-14(11-12)19-10-2-7-17-8-5-13(18)6-9-17/h1,3-6,8-9,11H,2,7,10H2,(H2,16,20)
InChIKeyRTAPNTIAELBNSM-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.95
Rot. Bonds6

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

3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide (PubChem CID 62880169) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
PubChem CID62880169
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCCn2ccc(=O)cc2)c1
InChIInChI=1S/C15H16N2O2S/c16-15(20)12-3-1-4-14(11-12)19-10-2-7-17-8-5-13(18)6-9-17/h1,3-6,8-9,11H,2,7,10H2,(H2,16,20)
InChIKeyRTAPNTIAELBNSM-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

3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 66085276
3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
CID 63769527
3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
CID 43290924
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880001
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
CID 61313300
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide (CID 62880169) is 3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCCn2ccc(=O)cc2)c1.
What is the InChIKey of 3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide?
The InChIKey is RTAPNTIAELBNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c16-15(20)12-3-1-4-14(11-12)19-10-2-7-17-8-5-13(18)6-9-17/h1,3-6,8-9,11H,2,7,10H2,(H2,16,20).
What are the key properties of 3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide?
3-[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 3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 62880169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).