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

C12H10ClF3N4O2S — CID 70036846

IUPAC1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(Cl)c(N(C(N)=O)c2nnc(C(F)(F)F)s2)cc1C
InChIInChI=1S/C12H10ClF3N4O2S/c1-5-3-7(6(13)4-8(5)22-2)20(10(17)21)11-19-18-9(23-11)12(14,15)16/h3-4H,1-2H3,(H2,17,21)
InChIKeyYFAFQBIQJGVFHN-UHFFFAOYSA-N
MW366.75 g/mol
LogP3.74
Rot. Bonds3

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

1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 70036846) has the molecular formula C12H10ClF3N4O2S and a molecular weight of 366.75 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID70036846
Molecular FormulaC12H10ClF3N4O2S
Molecular Weight366.75 g/mol
Exact Mass366.02
IUPAC Name1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1cc(Cl)c(N(C(N)=O)c2nnc(C(F)(F)F)s2)cc1C
InChIInChI=1S/C12H10ClF3N4O2S/c1-5-3-7(6(13)4-8(5)22-2)20(10(17)21)11-19-18-9(23-11)12(14,15)16/h3-4H,1-2H3,(H2,17,21)
InChIKeyYFAFQBIQJGVFHN-UHFFFAOYSA-N
XLogP3.74
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 70036846) is 1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is COc1cc(Cl)c(N(C(N)=O)c2nnc(C(F)(F)F)s2)cc1C.
What is the InChIKey of 1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is YFAFQBIQJGVFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O2S/c1-5-3-7(6(13)4-8(5)22-2)20(10(17)21)11-19-18-9(23-11)12(14,15)16/h3-4H,1-2H3,(H2,17,21).
What are the key properties of 1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 366.75 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxy-5-methylphenyl)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 70036846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).