1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea

C17H16N4O2S — CID 811272

IUPAC1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(COc3ccccc3)s2)cc1
InChIInChI=1S/C17H16N4O2S/c1-12-7-9-13(10-8-12)18-16(22)19-17-21-20-15(24-17)11-23-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,18,19,21,22)
InChIKeyBTENEAXOYIAWGL-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.07
Rot. Bonds5

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

1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 811272) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID811272
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2nnc(COc3ccccc3)s2)cc1
InChIInChI=1S/C17H16N4O2S/c1-12-7-9-13(10-8-12)18-16(22)19-17-21-20-15(24-17)11-23-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,18,19,21,22)
InChIKeyBTENEAXOYIAWGL-UHFFFAOYSA-N
XLogP4.07
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.07
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-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
1-[5-[(2-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 2895068
1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1335272
1-[5-[(4-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 2884307
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
1-(4-methoxyphenyl)-3-[5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335305
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 805078
1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1421121

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea (CID 811272) is 1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2nnc(COc3ccccc3)s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is BTENEAXOYIAWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12-7-9-13(10-8-12)18-16(22)19-17-21-20-15(24-17)11-23-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,18,19,21,22).
What are the key properties of 1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 340.41 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 811272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).