1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C12H15F3N2O2S — CID 2175982

IUPAC1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOC(CNC(=S)Nc1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C12H15F3N2O2S/c1-18-10(19-2)7-16-11(20)17-9-5-3-4-8(6-9)12(13,14)15/h3-6,10H,7H2,1-2H3,(H2,16,17,20)
InChIKeyQDJWHMPNLXKVMS-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.61
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2175982) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2175982
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOC(CNC(=S)Nc1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C12H15F3N2O2S/c1-18-10(19-2)7-16-11(20)17-9-5-3-4-8(6-9)12(13,14)15/h3-6,10H,7H2,1-2H3,(H2,16,17,20)
InChIKeyQDJWHMPNLXKVMS-UHFFFAOYSA-N
XLogP2.61
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2175982) is 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is COC(CNC(=S)Nc1cccc(C(F)(F)F)c1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QDJWHMPNLXKVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-18-10(19-2)7-16-11(20)17-9-5-3-4-8(6-9)12(13,14)15/h3-6,10H,7H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 308.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2175982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).