1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea

C18H17BrN4O2S — CID 1386876

IUPAC1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)cc1
InChIInChI=1S/C18H17BrN4O2S/c1-2-25-15-8-6-14(7-9-15)20-17(24)21-18-23-22-16(26-18)11-12-4-3-5-13(19)10-12/h3-10H,2,11H2,1H3,(H2,20,21,23,24)
InChIKeyWYVQYIWAEGRDOK-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.93
Rot. Bonds6

About 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea

1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea (PubChem CID 1386876) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
PubChem CID1386876
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC Name1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)cc1
InChIInChI=1S/C18H17BrN4O2S/c1-2-25-15-8-6-14(7-9-15)20-17(24)21-18-23-22-16(26-18)11-12-4-3-5-13(19)10-12/h3-10H,2,11H2,1H3,(H2,20,21,23,24)
InChIKeyWYVQYIWAEGRDOK-UHFFFAOYSA-N
XLogP4.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1420599
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
1-(4-ethoxyphenyl)-3-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1335320
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide
CID 7943879
1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1385010
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
1-bromo-3-[(4-ethoxyphenyl)methyl]benzene
CID 46205787
1-(4-methoxyphenyl)-3-[5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335305
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
1-[(3-bromophenyl)methyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884600
1-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 2895163
3-bromo-N-[4-(4-ethoxyphenoxy)phenyl]benzamide
CID 7925302

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea (CID 1386876) is 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)cc1.
What is the InChIKey of 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
The InChIKey is WYVQYIWAEGRDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-2-25-15-8-6-14(7-9-15)20-17(24)21-18-23-22-16(26-18)11-12-4-3-5-13(19)10-12/h3-10H,2,11H2,1H3,(H2,20,21,23,24).
What are the key properties of 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea has a molecular weight of 433.33 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 1386876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).