2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide

C15H19N3O2S — CID 80579353

IUPAC2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
SMILESCCCn1ccn(CCOc2ccccc2C(N)=S)c1=O
InChIInChI=1S/C15H19N3O2S/c1-2-7-17-8-9-18(15(17)19)10-11-20-13-6-4-3-5-12(13)14(16)21/h3-6,8-9H,2,7,10-11H2,1H3,(H2,16,21)
InChIKeyOVRHIMHZTBSROB-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.77
Rot. Bonds7

About 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide

2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 80579353) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
PubChem CID80579353
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
SMILESCCCn1ccn(CCOc2ccccc2C(N)=S)c1=O
InChIInChI=1S/C15H19N3O2S/c1-2-7-17-8-9-18(15(17)19)10-11-20-13-6-4-3-5-12(13)14(16)21/h3-6,8-9H,2,7,10-11H2,1H3,(H2,16,21)
InChIKeyOVRHIMHZTBSROB-UHFFFAOYSA-N
XLogP1.77
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyphenoxy)ethyl]-3-propylimidazol-2-one
CID 116624789
2-[2-(3-ethyl-2-oxoimidazol-1-yl)ethoxy]benzohydrazide
CID 80580698
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880001
2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 43290906
1-[2-(2-ethoxyphenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80580045
2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506
2-[2-(3-methyl-2-oxoimidazol-1-yl)ethoxy]benzohydrazide
CID 80582813
2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 55126969
2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 79937185
2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide
CID 79872223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide (CID 80579353) is 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide is CCCn1ccn(CCOc2ccccc2C(N)=S)c1=O.
What is the InChIKey of 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is OVRHIMHZTBSROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-2-7-17-8-9-18(15(17)19)10-11-20-13-6-4-3-5-12(13)14(16)21/h3-6,8-9H,2,7,10-11H2,1H3,(H2,16,21).
What are the key properties of 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide?
2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 305.40 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 80579353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).