1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C13H13F3N4O3S — CID 70038804

IUPAC1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(OC)c(N(C(N)=O)c2nnc(C(F)(F)F)s2)cc1C
InChIInChI=1S/C13H13F3N4O3S/c1-6-4-7(9(23-3)5-8(6)22-2)20(11(17)21)12-19-18-10(24-12)13(14,15)16/h4-5H,1-3H3,(H2,17,21)
InChIKeyIZLJADPLBFSIOY-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.10
Rot. Bonds4

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

1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 70038804) has the molecular formula C13H13F3N4O3S and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID70038804
Molecular FormulaC13H13F3N4O3S
Molecular Weight362.33 g/mol
Exact Mass362.07
IUPAC Name1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(OC)c(N(C(N)=O)c2nnc(C(F)(F)F)s2)cc1C
InChIInChI=1S/C13H13F3N4O3S/c1-6-4-7(9(23-3)5-8(6)22-2)20(11(17)21)12-19-18-10(24-12)13(14,15)16/h4-5H,1-3H3,(H2,17,21)
InChIKeyIZLJADPLBFSIOY-UHFFFAOYSA-N
XLogP3.10
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 70038804) is 1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COc1cc(OC)c(N(C(N)=O)c2nnc(C(F)(F)F)s2)cc1C.
What is the InChIKey of 1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is IZLJADPLBFSIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3S/c1-6-4-7(9(23-3)5-8(6)22-2)20(11(17)21)12-19-18-10(24-12)13(14,15)16/h4-5H,1-3H3,(H2,17,21).
What are the key properties of 1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 362.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 70038804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).