3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide

C14H15N3O2S — CID 63769527

IUPAC3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCCn2cnccc2=O)c1
InChIInChI=1S/C14H15N3O2S/c15-14(20)11-3-1-4-12(9-11)19-8-2-7-17-10-16-6-5-13(17)18/h1,3-6,9-10H,2,7-8H2,(H2,15,20)
InChIKeyHIWOLCVLVXMAMG-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.35
Rot. Bonds6

About 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide

3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 63769527) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
PubChem CID63769527
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCCn2cnccc2=O)c1
InChIInChI=1S/C14H15N3O2S/c15-14(20)11-3-1-4-12(9-11)19-8-2-7-17-10-16-6-5-13(17)18/h1,3-6,9-10H,2,7-8H2,(H2,15,20)
InChIKeyHIWOLCVLVXMAMG-UHFFFAOYSA-N
XLogP1.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.35
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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Related Compounds

3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880169
3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 66085276
3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one
CID 63768989
3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768674
4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile
CID 55237428
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
CID 43290924
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
3-(6-oxopyrimidin-1-yl)propanethioamide
CID 63768335
3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
CID 61313300
3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide
CID 43290897
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide (CID 63769527) is 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCCn2cnccc2=O)c1.
What is the InChIKey of 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is HIWOLCVLVXMAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-14(20)11-3-1-4-12(9-11)19-8-2-7-17-10-16-6-5-13(17)18/h1,3-6,9-10H,2,7-8H2,(H2,15,20).
What are the key properties of 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide?
3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 289.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 63769527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).