[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea

C11H13F3N2O2S — CID 169360031

IUPAC[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea
SMILESCOC(OC)c1ccc(NC(N)=S)cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c1-17-9(18-2)7-4-3-6(16-10(15)19)5-8(7)11(12,13)14/h3-5,9H,1-2H3,(H3,15,16,19)
InChIKeyKYGAVTYGCDPZNQ-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.65
Rot. Bonds4

About [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea

[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 169360031) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea
PubChem CID169360031
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea
SMILESCOC(OC)c1ccc(NC(N)=S)cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c1-17-9(18-2)7-4-3-6(16-10(15)19)5-8(7)11(12,13)14/h3-5,9H,1-2H3,(H3,15,16,19)
InChIKeyKYGAVTYGCDPZNQ-UHFFFAOYSA-N
XLogP2.65
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.65
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 [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea (CID 169360031) is [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea is COC(OC)c1ccc(NC(N)=S)cc1C(F)(F)F.
What is the InChIKey of [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KYGAVTYGCDPZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-17-9(18-2)7-4-3-6(16-10(15)19)5-8(7)11(12,13)14/h3-5,9H,1-2H3,(H3,15,16,19).
What are the key properties of [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea?
[4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 294.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethoxymethyl)-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 169360031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).