1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea

C19H20N4O2S — CID 1418502

IUPAC1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(COc3ccc(C)c(C)c3)s2)cc1
InChIInChI=1S/C19H20N4O2S/c1-12-4-7-15(8-5-12)20-18(24)21-19-23-22-17(26-19)11-25-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeySMXFPZSNCUKKTK-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.69
Rot. Bonds5

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

1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (PubChem CID 1418502) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
PubChem CID1418502
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(COc3ccc(C)c(C)c3)s2)cc1
InChIInChI=1S/C19H20N4O2S/c1-12-4-7-15(8-5-12)20-18(24)21-19-23-22-17(26-19)11-25-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeySMXFPZSNCUKKTK-UHFFFAOYSA-N
XLogP4.69
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
1-(2,4-dichlorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335509
1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 1387050
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-(2-fluorophenyl)-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335464
1-(4-methoxyphenyl)-3-[5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335305
1-[5-[(2-butan-2-ylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 2895068
1-[5-[[2-[(2S)-butan-2-yl]phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1335272
1-[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 1335345
1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (CID 1418502) is 1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nnc(COc3ccc(C)c(C)c3)s2)cc1.
What is the InChIKey of 1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The InChIKey is SMXFPZSNCUKKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-12-4-7-15(8-5-12)20-18(24)21-19-23-22-17(26-19)11-25-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H2,20,21,23,24).
What are the key properties of 1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 368.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 1418502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).