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

C23H20N4O2S — CID 2895646

IUPAC1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C23H20N4O2S/c1-29-19-15-9-8-14-18(19)24-22(28)25-23-27-26-21(30-23)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,20H,1H3,(H2,24,25,27,28)
InChIKeyFMUUSYAUCVNQNA-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.37
Rot. Bonds6

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

1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea (PubChem CID 2895646) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
PubChem CID2895646
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C23H20N4O2S/c1-29-19-15-9-8-14-18(19)24-22(28)25-23-27-26-21(30-23)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,20H,1H3,(H2,24,25,27,28)
InChIKeyFMUUSYAUCVNQNA-UHFFFAOYSA-N
XLogP5.37
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 881043
1-(2-methoxyphenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1385139
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 1075856
2-methoxy-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1389058
1-[5-(dipropylamino)-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 22509881
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 46975630
N-benzyl-2-[5-[(2-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide
CID 1075855
2-[5-[(2-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 1075751
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide
CID 71946256
3-amino-N-(2-methoxyphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877208
1-(2-methoxyphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081206

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea (CID 2895646) is 1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1nnc(C(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of 1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea?
The InChIKey is FMUUSYAUCVNQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-29-19-15-9-8-14-18(19)24-22(28)25-23-27-26-21(30-23)20(16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15,20H,1H3,(H2,24,25,27,28).
What are the key properties of 1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea?
1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea has a molecular weight of 416.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 2895646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).