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

C19H20N4O3S — CID 1075705

IUPAC1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCOc1ccc(Cc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1OC
InChIInChI=1S/C19H20N4O3S/c1-12-4-7-14(8-5-12)20-18(24)21-19-23-22-17(27-19)11-13-6-9-15(25-2)16(10-13)26-3/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeyVDJSWRINHFYTSC-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.10
Rot. Bonds6

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

1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (PubChem CID 1075705) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
PubChem CID1075705
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCOc1ccc(Cc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1OC
InChIInChI=1S/C19H20N4O3S/c1-12-4-7-14(8-5-12)20-18(24)21-19-23-22-17(27-19)11-13-6-9-15(25-2)16(10-13)26-3/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeyVDJSWRINHFYTSC-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1362085
1-(4-Fluorophenyl)-3-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]urea
CID 1389244
1-(2-Methoxyphenyl)-3-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
CID 2895799
1,3,4-Thiadiazol-2-amine, N-phenyl-5-(3,4,5-trimethoxyphenyl)-
CID 215250
1-[5-(4-Methoxybenzyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 1075777
1-[5-(4-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 1075793
5-(3-ethoxy-4-methoxyphenyl)-N-(4-ethylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24793780
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936
1-[5-(2-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 881040
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 948958
1-(5-(3,4-Dimethoxybenzyl)-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 1388571
1-[5-(4-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 1939244

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (CID 1075705) is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is COc1ccc(Cc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1OC.
What is the InChIKey of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The InChIKey is VDJSWRINHFYTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12-4-7-14(8-5-12)20-18(24)21-19-23-22-17(27-19)11-13-6-9-15(25-2)16(10-13)26-3/h4-10H,11H2,1-3H3,(H2,20,21,23,24).
What are the key properties of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 384.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 1075705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).