1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea

C12H15F3N2OS — CID 115570464

IUPAC1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2OS/c1-2-18-7-3-6-16-12(19)17-9-5-4-8(13)10(14)11(9)15/h4-5H,2-3,6-7H2,1H3,(H2,16,17,19)
InChIKeyUYDOUTYNGHBKRM-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.82
Rot. Bonds6

About 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea

1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea (PubChem CID 115570464) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
PubChem CID115570464
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H15F3N2OS/c1-2-18-7-3-6-16-12(19)17-9-5-4-8(13)10(14)11(9)15/h4-5H,2-3,6-7H2,1H3,(H2,16,17,19)
InChIKeyUYDOUTYNGHBKRM-UHFFFAOYSA-N
XLogP2.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570504
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111222006
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570269
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
1-(2-bromo-4,6-difluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115570838
1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685
1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115597429
1-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea (CID 115570464) is 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea is CCOCCCNC(=S)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea?
The InChIKey is UYDOUTYNGHBKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-2-18-7-3-6-16-12(19)17-9-5-4-8(13)10(14)11(9)15/h4-5H,2-3,6-7H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea?
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea has a molecular weight of 292.33 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea is sourced from PubChem (CID 115570464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).