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

C17H14Cl2N4O2S — CID 1335509

IUPAC1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C17H14Cl2N4O2S/c1-10-2-5-12(6-3-10)25-9-15-22-23-17(26-15)21-16(24)20-14-7-4-11(18)8-13(14)19/h2-8H,9H2,1H3,(H2,20,21,23,24)
InChIKeyXPDQSBOFUXFWEZ-UHFFFAOYSA-N
MW409.30 g/mol
LogP5.38
Rot. Bonds5

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

1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 1335509) 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-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID1335509
Molecular FormulaC17H14Cl2N4O2S
Molecular Weight409.30 g/mol
Exact Mass408.02
IUPAC Name1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C17H14Cl2N4O2S/c1-10-2-5-12(6-3-10)25-9-15-22-23-17(26-15)21-16(24)20-14-7-4-11(18)8-13(14)19/h2-8H,9H2,1H3,(H2,20,21,23,24)
InChIKeyXPDQSBOFUXFWEZ-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2278160
1-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
1-(2,4-dichlorophenyl)-3-[5-(4-ethoxyphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1417574
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1382193
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1418502
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 1335345
1-(2,4-dichlorophenyl)-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 881026
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylbutanamide
CID 4068894

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 1335509) is 1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is XPDQSBOFUXFWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c1-10-2-5-12(6-3-10)25-9-15-22-23-17(26-15)21-16(24)20-14-7-4-11(18)8-13(14)19/h2-8H,9H2,1H3,(H2,20,21,23,24).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 409.30 g/mol, XLogP of 5.38, 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-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 1335509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).