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

C17H14Cl2N4O2S — CID 1417574

IUPAC1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C17H14Cl2N4O2S/c1-2-25-12-6-3-10(4-7-12)15-22-23-17(26-15)21-16(24)20-14-8-5-11(18)9-13(14)19/h3-9H,2H2,1H3,(H2,20,21,23,24)
InChIKeyCOKFWWHTGFJQRL-UHFFFAOYSA-N
MW409.30 g/mol
LogP5.55
Rot. Bonds5

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

1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1417574) has the molecular formula C17H14Cl2N4O2S and a molecular weight of 409.30 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID1417574
Molecular FormulaC17H14Cl2N4O2S
Molecular Weight409.30 g/mol
Exact Mass408.02
IUPAC Name1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C17H14Cl2N4O2S/c1-2-25-12-6-3-10(4-7-12)15-22-23-17(26-15)21-16(24)20-14-8-5-11(18)9-13(14)19/h3-9H,2H2,1H3,(H2,20,21,23,24)
InChIKeyCOKFWWHTGFJQRL-UHFFFAOYSA-N
XLogP5.55
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335509
1-(2,4-dichlorophenyl)-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 881026
1-(4-ethoxyphenyl)-3-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1335320
1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 1420599
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125052242
(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100543248
2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2278160
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42662182
N-(2,4-dichlorophenyl)-3-(4-ethoxyanilino)propanamide
CID 109039968
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 16813800
2-benzylsulfanyl-N-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2256349

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea (CID 1417574) is 1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea is CCOc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is COKFWWHTGFJQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c1-2-25-12-6-3-10(4-7-12)15-22-23-17(26-15)21-16(24)20-14-8-5-11(18)9-13(14)19/h3-9H,2H2,1H3,(H2,20,21,23,24).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea?
1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 409.30 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1417574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).