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

C7H9F3N4OS — CID 13229754

IUPAC1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCN(C(=O)NC)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N4OS/c1-3-14(5(15)11-2)6-13-12-4(16-6)7(8,9)10/h3H2,1-2H3,(H,11,15)
InChIKeyYDQUGXCONLURHS-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.72
Rot. Bonds2

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

1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 13229754) has the molecular formula C7H9F3N4OS and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID13229754
Molecular FormulaC7H9F3N4OS
Molecular Weight254.24 g/mol
Exact Mass254.04
IUPAC Name1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCN(C(=O)NC)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9F3N4OS/c1-3-14(5(15)11-2)6-13-12-4(16-6)7(8,9)10/h3H2,1-2H3,(H,11,15)
InChIKeyYDQUGXCONLURHS-UHFFFAOYSA-N
XLogP1.72
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 13229754) is 1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CCN(C(=O)NC)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is YDQUGXCONLURHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4OS/c1-3-14(5(15)11-2)6-13-12-4(16-6)7(8,9)10/h3H2,1-2H3,(H,11,15).
What are the key properties of 1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 254.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 13229754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).