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

C17H15ClN4O2S — CID 1075856

IUPAC1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H15ClN4O2S/c1-24-14-5-3-2-4-13(14)19-16(23)20-17-22-21-15(25-17)10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H2,19,20,22,23)
InChIKeyPLFMXGLMAUGRGQ-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.43
Rot. Bonds5

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

1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea (PubChem CID 1075856) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
PubChem CID1075856
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H15ClN4O2S/c1-24-14-5-3-2-4-13(14)19-16(23)20-17-22-21-15(25-17)10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H2,19,20,22,23)
InChIKeyPLFMXGLMAUGRGQ-UHFFFAOYSA-N
XLogP4.43
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 19172987
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-(2-methoxyphenyl)urea
CID 881043
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
1-(2-methoxyphenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1385139
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-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methylphenoxy)acetamide
CID 19173020
1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 1335345
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1420599
1-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 2895646
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea (CID 1075856) is 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is PLFMXGLMAUGRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-24-14-5-3-2-4-13(14)19-16(23)20-17-22-21-15(25-17)10-11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H2,19,20,22,23).
What are the key properties of 1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea?
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 374.85 g/mol, XLogP of 4.43, 5 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-(2-methoxyphenyl)urea is sourced from PubChem (CID 1075856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).