1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

C18H18N8O4S2 — CID 50779244

IUPAC1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)s1
InChIInChI=1S/C18H18N8O4S2/c1-24-11-12(25(2)18(29)26(3)13(11)27)20-16(24)32-17-23-22-15(31-17)21-14(28)19-9-7-5-6-8-10(9)30-4/h5-8H,1-4H3,(H2,19,21,22,28)
InChIKeyKOWIFIDHJOWYPF-UHFFFAOYSA-N
MW474.53 g/mol
LogP1.63
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea

1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50779244) has the molecular formula C18H18N8O4S2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
PubChem CID50779244
Molecular FormulaC18H18N8O4S2
Molecular Weight474.53 g/mol
Exact Mass474.09
IUPAC Name1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCOc1ccccc1NC(=O)Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)s1
InChIInChI=1S/C18H18N8O4S2/c1-24-11-12(25(2)18(29)26(3)13(11)27)20-16(24)32-17-23-22-15(31-17)21-14(28)19-9-7-5-6-8-10(9)30-4/h5-8H,1-4H3,(H2,19,21,22,28)
InChIKeyKOWIFIDHJOWYPF-UHFFFAOYSA-N
XLogP1.63
TPSA137.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 50779244) is 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is COc1ccccc1NC(=O)Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)s1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is KOWIFIDHJOWYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O4S2/c1-24-11-12(25(2)18(29)26(3)13(11)27)20-16(24)32-17-23-22-15(31-17)21-14(28)19-9-7-5-6-8-10(9)30-4/h5-8H,1-4H3,(H2,19,21,22,28).
What are the key properties of 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 474.53 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50779244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).