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

C19H20N4O4S — CID 1388571

IUPAC1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C19H20N4O4S/c1-25-14-7-5-13(6-8-14)20-18(24)21-19-23-22-17(28-19)11-12-4-9-15(26-2)16(10-12)27-3/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeyKHOLRNLBSDDWBT-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.80
Rot. Bonds7

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

1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 1388571) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID1388571
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C19H20N4O4S/c1-25-14-7-5-13(6-8-14)20-18(24)21-19-23-22-17(28-19)11-12-4-9-15(26-2)16(10-12)27-3/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeyKHOLRNLBSDDWBT-UHFFFAOYSA-N
XLogP3.80
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea (CID 1388571) is 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1.
What is the InChIKey of 1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is KHOLRNLBSDDWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-25-14-7-5-13(6-8-14)20-18(24)21-19-23-22-17(28-19)11-12-4-9-15(26-2)16(10-12)27-3/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-methoxyphenyl)urea?
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 400.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyphenyl)urea is sourced from PubChem (CID 1388571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).