3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide

C15H19N3OS — CID 43290897

IUPAC3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide
SMILESCC(C)c1nccn1CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H19N3OS/c1-11(2)15-17-6-7-18(15)8-9-19-13-5-3-4-12(10-13)14(16)20/h3-7,10-11H,8-9H2,1-2H3,(H2,16,20)
InChIKeyWDVRVNICRGDUIK-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.72
Rot. Bonds6

About 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide

3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 43290897) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide
PubChem CID43290897
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide
SMILESCC(C)c1nccn1CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H19N3OS/c1-11(2)15-17-6-7-18(15)8-9-19-13-5-3-4-12(10-13)14(16)20/h3-7,10-11H,8-9H2,1-2H3,(H2,16,20)
InChIKeyWDVRVNICRGDUIK-UHFFFAOYSA-N
XLogP2.72
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarboximidamide
CID 61299445
1-(3-methoxyphenyl)-2-(2-propan-2-ylimidazol-1-yl)ethanone
CID 43797792
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
2-[4-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]phenyl]acetic acid
CID 63074432
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
CID 63769527
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide
CID 43291189
3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880169
2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 107115809
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
(1S)-1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanol
CID 55191298

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide (CID 43290897) is 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide is CC(C)c1nccn1CCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is WDVRVNICRGDUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11(2)15-17-6-7-18(15)8-9-19-13-5-3-4-12(10-13)14(16)20/h3-7,10-11H,8-9H2,1-2H3,(H2,16,20).
What are the key properties of 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide?
3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 289.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43290897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).