1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea

C23H20N4O2S2 — CID 2895599

IUPAC1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)cc1
InChIInChI=1S/C23H20N4O2S2/c1-29-18-13-11-17(12-14-18)24-22(28)25-23-27-26-21(31-23)19-9-5-6-10-20(19)30-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,24,25,27,28)
InChIKeyIFQDGFMAAVFKRJ-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.15
Rot. Bonds7

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

1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 2895599) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID2895599
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)cc1
InChIInChI=1S/C23H20N4O2S2/c1-29-18-13-11-17(12-14-18)24-22(28)25-23-27-26-21(31-23)19-9-5-6-10-20(19)30-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,24,25,27,28)
InChIKeyIFQDGFMAAVFKRJ-UHFFFAOYSA-N
XLogP6.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-(4-Methoxyphenylamino)-1,3,4-thiadiazol-2-yl)methyl)-5,6-diphenyl-1,2,4-triazin-3(2H)-one (4c)
CID 122198622
1-(4-Methoxyphenyl)-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 881214
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
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
1-[5-(2-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 881040
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 948958
N-benzyl-2-[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]acetamide
CID 1335592
N-{5-[2-(benzylthio)phenyl]-1,3,4-thiadiazol-2-yl}-N'-(3-methoxyphenyl)urea
CID 1964765
5-(4-methoxyphenyl)-N-(5-phenylthiophen-3-yl)-1,3,4-thiadiazol-2-amine
CID 86298643
1-(2-Fluorophenyl)-3-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]urea
CID 1335539
1-(2-Fluorophenyl)-3-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 881029

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea (CID 2895599) is 1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nnc(-c3ccccc3SCc3ccccc3)s2)cc1.
What is the InChIKey of 1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is IFQDGFMAAVFKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-29-18-13-11-17(12-14-18)24-22(28)25-23-27-26-21(31-23)19-9-5-6-10-20(19)30-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,24,25,27,28).
What are the key properties of 1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 448.57 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-benzylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 2895599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).