1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C11H18F3N5O2S — CID 86987774

IUPAC1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCN(C)CCCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N5O2S/c1-19(6-7-21-2)5-3-4-15-9(20)16-10-18-17-8(22-10)11(12,13)14/h3-7H2,1-2H3,(H2,15,16,18,20)
InChIKeyZTLVSPNCVLAROF-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.65
Rot. Bonds8

About 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 86987774) has the molecular formula C11H18F3N5O2S and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID86987774
Molecular FormulaC11H18F3N5O2S
Molecular Weight341.36 g/mol
Exact Mass341.11
IUPAC Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOCCN(C)CCCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N5O2S/c1-19(6-7-21-2)5-3-4-15-9(20)16-10-18-17-8(22-10)11(12,13)14/h3-7H2,1-2H3,(H2,15,16,18,20)
InChIKeyZTLVSPNCVLAROF-UHFFFAOYSA-N
XLogP1.65
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 86987774) is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COCCN(C)CCCNC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ZTLVSPNCVLAROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5O2S/c1-19(6-7-21-2)5-3-4-15-9(20)16-10-18-17-8(22-10)11(12,13)14/h3-7H2,1-2H3,(H2,15,16,18,20).
What are the key properties of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 341.36 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 86987774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).