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

C17H14Cl2N4O2S — CID 1420043

IUPAC1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
SMILESCc1cc(Cl)ccc1OCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C17H14Cl2N4O2S/c1-10-7-12(19)5-6-14(10)25-9-15-22-23-17(26-15)21-16(24)20-13-4-2-3-11(18)8-13/h2-8H,9H2,1H3,(H2,20,21,23,24)
InChIKeyYKYPWFUDYKYSRO-UHFFFAOYSA-N
MW409.30 g/mol
LogP5.38
Rot. Bonds5

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

1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea (PubChem CID 1420043) has the molecular formula C17H14Cl2N4O2S and a molecular weight of 409.30 g/mol. Its IUPAC name is 1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
PubChem CID1420043
Molecular FormulaC17H14Cl2N4O2S
Molecular Weight409.30 g/mol
Exact Mass408.02
IUPAC Name1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
SMILESCc1cc(Cl)ccc1OCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C17H14Cl2N4O2S/c1-10-7-12(19)5-6-14(10)25-9-15-22-23-17(26-15)21-16(24)20-13-4-2-3-11(18)8-13/h2-8H,9H2,1H3,(H2,20,21,23,24)
InChIKeyYKYPWFUDYKYSRO-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

1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
1-(4-chlorophenyl)-3-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1421121
[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614010
1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 1387050
1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
CID 3849762
4-chloro-N-[5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 11078884
2-(4-chloro-2-methylphenoxy)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 9109772
1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335509
1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea
CID 23643272
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 159980397
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea (CID 1420043) is 1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea is Cc1cc(Cl)ccc1OCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of 1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
The InChIKey is YKYPWFUDYKYSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c1-10-7-12(19)5-6-14(10)25-9-15-22-23-17(26-15)21-16(24)20-13-4-2-3-11(18)8-13/h2-8H,9H2,1H3,(H2,20,21,23,24).
What are the key properties of 1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)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-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 1420043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).