1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea

C17H14F2N4O3S — CID 166962849

IUPAC1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(-c2nnc(NC(=O)Nc3ccc(F)c(F)c3)s2)cc1OC
InChIInChI=1S/C17H14F2N4O3S/c1-25-13-6-3-9(7-14(13)26-2)15-22-23-17(27-15)21-16(24)20-10-4-5-11(18)12(19)8-10/h3-8H,1-2H3,(H2,20,21,23,24)
InChIKeyUELJIJLPGZIWDX-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.14
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea

1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 166962849) has the molecular formula C17H14F2N4O3S and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID166962849
Molecular FormulaC17H14F2N4O3S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccc(-c2nnc(NC(=O)Nc3ccc(F)c(F)c3)s2)cc1OC
InChIInChI=1S/C17H14F2N4O3S/c1-25-13-6-3-9(7-14(13)26-2)15-22-23-17(27-15)21-16(24)20-10-4-5-11(18)12(19)8-10/h3-8H,1-2H3,(H2,20,21,23,24)
InChIKeyUELJIJLPGZIWDX-UHFFFAOYSA-N
XLogP4.14
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 1075739
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1395648
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 743395
1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488
1-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 971209
1-(4-chlorophenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 744032
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 2047594
N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 73254179
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717
1-(3,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)propan-2-yl]urea
CID 113216738
1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1385010

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea (CID 166962849) is 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea is COc1ccc(-c2nnc(NC(=O)Nc3ccc(F)c(F)c3)s2)cc1OC.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is UELJIJLPGZIWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S/c1-25-13-6-3-9(7-14(13)26-2)15-22-23-17(27-15)21-16(24)20-10-4-5-11(18)12(19)8-10/h3-8H,1-2H3,(H2,20,21,23,24).
What are the key properties of 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea?
1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 392.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 166962849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).