1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea

C14H15F3N3O3S+ — CID 162540870

IUPAC1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1NC(=O)Nc1ncc[s+]1C
InChIInChI=1S/C14H14F3N3O3S/c1-22-10-7-11(23-2)9(6-8(10)14(15,16)17)19-12(21)20-13-18-4-5-24(13)3/h4-7H,1-3H3,(H-,18,19,20,21)/p+1
InChIKeyKFFNCBJCOHZYQA-UHFFFAOYSA-O
MW362.35 g/mol
LogP4.05
Rot. Bonds4

About 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea

1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea (PubChem CID 162540870) has the molecular formula C14H15F3N3O3S+ and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea.

Molecular Properties

Compound Name1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea
PubChem CID162540870
Molecular FormulaC14H15F3N3O3S+
Molecular Weight362.35 g/mol
Exact Mass362.08
IUPAC Name1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1NC(=O)Nc1ncc[s+]1C
InChIInChI=1S/C14H14F3N3O3S/c1-22-10-7-11(23-2)9(6-8(10)14(15,16)17)19-12(21)20-13-18-4-5-24(13)3/h4-7H,1-3H3,(H-,18,19,20,21)/p+1
InChIKeyKFFNCBJCOHZYQA-UHFFFAOYSA-O
XLogP4.05
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea?
The IUPAC name of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea (CID 162540870) is 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea.
What is the SMILES notation for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea?
The canonical SMILES for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea is COc1cc(OC)c(C(F)(F)F)cc1NC(=O)Nc1ncc[s+]1C.
What is the InChIKey of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea?
The InChIKey is KFFNCBJCOHZYQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14F3N3O3S/c1-22-10-7-11(23-2)9(6-8(10)14(15,16)17)19-12(21)20-13-18-4-5-24(13)3/h4-7H,1-3H3,(H-,18,19,20,21)/p+1.
What are the key properties of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea?
1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea has a molecular weight of 362.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea is sourced from PubChem (CID 162540870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).