1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea

C18H17ClN4O3S — CID 1335345

IUPAC1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(COc2ccc(Cl)c(C)c2)s1
InChIInChI=1S/C18H17ClN4O3S/c1-11-9-12(7-8-13(11)19)26-10-16-22-23-18(27-16)21-17(24)20-14-5-3-4-6-15(14)25-2/h3-9H,10H2,1-2H3,(H2,20,21,23,24)
InChIKeyGKXMUBPMZRBVJD-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.73
Rot. Bonds6

About 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea

1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea (PubChem CID 1335345) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
PubChem CID1335345
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(COc2ccc(Cl)c(C)c2)s1
InChIInChI=1S/C18H17ClN4O3S/c1-11-9-12(7-8-13(11)19)26-10-16-22-23-18(27-16)21-17(24)20-14-5-3-4-6-15(14)25-2/h3-9H,10H2,1-2H3,(H2,20,21,23,24)
InChIKeyGKXMUBPMZRBVJD-UHFFFAOYSA-N
XLogP4.73
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 881043
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 1075856
2-[5-[(2-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 1075751
1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1418502
1-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 69446251
1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335509
1-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
1-(2-methoxyphenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1385139
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17305511
2-(4-chloro-3-methylphenoxy)-N-(2-methoxyphenyl)propanamide
CID 53265989

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea (CID 1335345) is 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1nnc(COc2ccc(Cl)c(C)c2)s1.
What is the InChIKey of 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is GKXMUBPMZRBVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-11-9-12(7-8-13(11)19)26-10-16-22-23-18(27-16)21-17(24)20-14-5-3-4-6-15(14)25-2/h3-9H,10H2,1-2H3,(H2,20,21,23,24).
What are the key properties of 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 404.88 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 1335345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).