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

C18H17ClN4O2S — CID 1420599

IUPAC1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-2-25-15-9-7-14(8-10-15)20-17(24)21-18-23-22-16(26-18)11-12-3-5-13(19)6-4-12/h3-10H,2,11H2,1H3,(H2,20,21,23,24)
InChIKeyBMGPFFIYDHLPES-UHFFFAOYSA-N
MW388.88 g/mol
LogP4.82
Rot. Bonds6

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

1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea (PubChem CID 1420599) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
PubChem CID1420599
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-2-25-15-9-7-14(8-10-15)20-17(24)21-18-23-22-16(26-18)11-12-3-5-13(19)6-4-12/h3-10H,2,11H2,1H3,(H2,20,21,23,24)
InChIKeyBMGPFFIYDHLPES-UHFFFAOYSA-N
XLogP4.82
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(3-bromophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1386876
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
2-[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2895875
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
CID 17257371
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 1075856
1-(4-methoxyphenyl)-3-[5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335305
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 1335381
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1421121
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
2-(3-chlorophenoxy)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1185936
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide
CID 7943879

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea (CID 1420599) is 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
The InChIKey is BMGPFFIYDHLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-2-25-15-9-7-14(8-10-15)20-17(24)21-18-23-22-16(26-18)11-12-3-5-13(19)6-4-12/h3-10H,2,11H2,1H3,(H2,20,21,23,24).
What are the key properties of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea?
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea has a molecular weight of 388.88 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 1420599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).