1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea

C17H16N4O2S — CID 2852936

IUPAC1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-14-9-7-13(8-10-14)18-16(22)19-17-21-20-15(24-17)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,21,22)
InChIKeyJASJDQNYOOCBDY-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.78
Rot. Bonds5

About 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea

1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea (PubChem CID 2852936) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
PubChem CID2852936
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-14-9-7-13(8-10-14)18-16(22)19-17-21-20-15(24-17)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,21,22)
InChIKeyJASJDQNYOOCBDY-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
CID 155927238
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1420599
2-[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2895875
1-(4-methoxyphenyl)-3-[5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335305
1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1386876
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002
2-(4-methoxyphenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1394635
1-benzyl-1-(2-methoxyethyl)-3-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 86897173
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea (CID 2852936) is 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nnc(Cc3ccccc3)s2)cc1.
What is the InChIKey of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea?
The InChIKey is JASJDQNYOOCBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-14-9-7-13(8-10-14)18-16(22)19-17-21-20-15(24-17)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,21,22).
What are the key properties of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea?
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea has a molecular weight of 340.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 2852936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).