1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea

C18H17FN4O2S — CID 1343382

IUPAC1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(COc3ccc(F)cc3)s2)cc1C
InChIInChI=1S/C18H17FN4O2S/c1-11-3-6-14(9-12(11)2)20-17(24)21-18-23-22-16(26-18)10-25-15-7-4-13(19)5-8-15/h3-9H,10H2,1-2H3,(H2,20,21,23,24)
InChIKeyFWEXGZVSCOVRJC-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.52
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1343382) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID1343382
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(COc3ccc(F)cc3)s2)cc1C
InChIInChI=1S/C18H17FN4O2S/c1-11-3-6-14(9-12(11)2)20-17(24)21-18-23-22-16(26-18)10-25-15-7-4-13(19)5-8-15/h3-9H,10H2,1-2H3,(H2,20,21,23,24)
InChIKeyFWEXGZVSCOVRJC-UHFFFAOYSA-N
XLogP4.52
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1418502
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 4639228
1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 1387050
1-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)urea
CID 27870039
1-(4-methoxyphenyl)-3-[5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335305
1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367436
1-(3,4-dimethylphenyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587571
3,4,5-triethoxy-N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3821853
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 1343382) is 1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nnc(COc3ccc(F)cc3)s2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is FWEXGZVSCOVRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-11-3-6-14(9-12(11)2)20-17(24)21-18-23-22-16(26-18)10-25-15-7-4-13(19)5-8-15/h3-9H,10H2,1-2H3,(H2,20,21,23,24).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 372.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1343382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).