1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

C10H13F3N4OS2 — CID 146149705

IUPAC1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCN(CCC1CC1)C(=O)Nc1nnc(SC(F)(F)F)s1
InChIInChI=1S/C10H13F3N4OS2/c1-17(5-4-6-2-3-6)8(18)14-7-15-16-9(19-7)20-10(11,12)13/h6H,2-5H2,1H3,(H,14,15,18)
InChIKeyZGWCILWTLPUODO-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.41
Rot. Bonds5

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

1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 146149705) has the molecular formula C10H13F3N4OS2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID146149705
Molecular FormulaC10H13F3N4OS2
Molecular Weight326.37 g/mol
Exact Mass326.05
IUPAC Name1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCN(CCC1CC1)C(=O)Nc1nnc(SC(F)(F)F)s1
InChIInChI=1S/C10H13F3N4OS2/c1-17(5-4-6-2-3-6)8(18)14-7-15-16-9(19-7)20-10(11,12)13/h6H,2-5H2,1H3,(H,14,15,18)
InChIKeyZGWCILWTLPUODO-UHFFFAOYSA-N
XLogP3.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (CID 146149705) is 1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is CN(CCC1CC1)C(=O)Nc1nnc(SC(F)(F)F)s1.
What is the InChIKey of 1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ZGWCILWTLPUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4OS2/c1-17(5-4-6-2-3-6)8(18)14-7-15-16-9(19-7)20-10(11,12)13/h6H,2-5H2,1H3,(H,14,15,18).
What are the key properties of 1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 326.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-1-methyl-3-[5-(trifluoromethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 146149705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).