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

C19H20N4O3S — CID 1387050

IUPAC1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nnc(COc3cc(C)ccc3C)s2)c1
InChIInChI=1S/C19H20N4O3S/c1-12-7-8-13(2)16(9-12)26-11-17-22-23-19(27-17)21-18(24)20-14-5-4-6-15(10-14)25-3/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeyAQTWOLSKROPSNT-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.39
Rot. Bonds6

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

1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea (PubChem CID 1387050) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
PubChem CID1387050
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nnc(COc3cc(C)ccc3C)s2)c1
InChIInChI=1S/C19H20N4O3S/c1-12-7-8-13(2)16(9-12)26-11-17-22-23-19(27-17)21-18(24)20-14-5-4-6-15(10-14)25-3/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeyAQTWOLSKROPSNT-UHFFFAOYSA-N
XLogP4.39
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 1420043
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1418502
1-(3,4-dimethylphenyl)-3-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1343382
3-(2,5-dimethylphenoxy)-N-(3-methoxyphenyl)propanamide
CID 26914656
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
4-methoxy-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 10570178
2-[(2,5-dimethylphenoxy)methyl]-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 46741195
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea (CID 1387050) is 1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2nnc(COc3cc(C)ccc3C)s2)c1.
What is the InChIKey of 1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is AQTWOLSKROPSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12-7-8-13(2)16(9-12)26-11-17-22-23-19(27-17)21-18(24)20-14-5-4-6-15(10-14)25-3/h4-10H,11H2,1-3H3,(H2,20,21,23,24).
What are the key properties of 1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 384.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 1387050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).