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

C17H16N4O2S — CID 948958

IUPAC1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C17H16N4O2S/c1-23-14-9-5-8-13(11-14)18-16(22)19-17-21-20-15(24-17)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H2,18,19,21,22)
InChIKeyZFLRJFYKYJCPMF-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.78
Rot. Bonds5

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

1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea (PubChem CID 948958) 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-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea
PubChem CID948958
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C17H16N4O2S/c1-23-14-9-5-8-13(11-14)18-16(22)19-17-21-20-15(24-17)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H2,18,19,21,22)
InChIKeyZFLRJFYKYJCPMF-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-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1362085
1-(4-Fluorophenyl)-3-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]urea
CID 1389244
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(4-methoxyphenyl)urea
CID 3238317
1-(4-Methoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 4622855
N-(4-methoxyphenyl)-N'-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 4622858
1-[5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-3-p-tolyl-urea
CID 1075705
1-(2-Methoxyphenyl)-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
CID 2895799
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 645405
1-(4-Methoxyphenyl)-3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 659530
1-(2-methoxyphenyl)-3-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]urea
CID 660721
1-(4-Ethoxyphenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 881180
1-[5-(4-Methoxybenzyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 1075777

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea (CID 948958) is 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2nnc(Cc3ccccc3)s2)c1.
What is the InChIKey of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea?
The InChIKey is ZFLRJFYKYJCPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-14-9-5-8-13(11-14)18-16(22)19-17-21-20-15(24-17)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H2,18,19,21,22).
What are the key properties of 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea?
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-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-(3-methoxyphenyl)urea is sourced from PubChem (CID 948958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).