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

C13H13F3N4O3S — CID 70036869

IUPAC1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1N(C(N)=O)c1nnc(C)s1
InChIInChI=1S/C13H13F3N4O3S/c1-6-18-19-12(24-6)20(11(17)21)8-4-7(13(14,15)16)9(22-2)5-10(8)23-3/h4-5H,1-3H3,(H2,17,21)
InChIKeyOJZBJVZHNSWCRZ-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.10
Rot. Bonds4

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

1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 70036869) has the molecular formula C13H13F3N4O3S and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID70036869
Molecular FormulaC13H13F3N4O3S
Molecular Weight362.33 g/mol
Exact Mass362.07
IUPAC Name1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1cc(OC)c(C(F)(F)F)cc1N(C(N)=O)c1nnc(C)s1
InChIInChI=1S/C13H13F3N4O3S/c1-6-18-19-12(24-6)20(11(17)21)8-4-7(13(14,15)16)9(22-2)5-10(8)23-3/h4-5H,1-3H3,(H2,17,21)
InChIKeyOJZBJVZHNSWCRZ-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

Analyze 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethoxy-5-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 70036732
1-(2,4-dimethoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 70038804
1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)urea
CID 70038811
1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 70036846
1-[5-chloro-2,4-di(propan-2-yloxy)phenyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 70036829
1-methyl-1-(2,4,5-trimethoxyphenyl)urea
CID 115168286
1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(1-methyl-1,3-thiazol-1-ium-2-yl)urea
CID 162540870
1-methoxy-5-methyl-2,4-bis(trifluoromethyl)benzene
CID 135743171
5-methoxy-2-methyl-4-(trifluoromethyl)phenol
CID 142839437
5-chloro-2-methoxy-4-(trifluoromethyl)benzamide
CID 171007477
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propan-2-amine
CID 117412105
5-methoxy-2,4-bis(trifluoromethyl)aniline
CID 134640552

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea (CID 70036869) is 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea is COc1cc(OC)c(C(F)(F)F)cc1N(C(N)=O)c1nnc(C)s1.
What is the InChIKey of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is OJZBJVZHNSWCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3S/c1-6-18-19-12(24-6)20(11(17)21)8-4-7(13(14,15)16)9(22-2)5-10(8)23-3/h4-5H,1-3H3,(H2,17,21).
What are the key properties of 1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-1-(5-methyl-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-(trifluoromethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 70036869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).