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

C16H16N8O4S2 — CID 50779213

IUPAC1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCn1c(=O)c2c(nc(Sc3nnc(NC(=O)NCc4ccco4)s3)n2C)n(C)c1=O
InChIInChI=1S/C16H16N8O4S2/c1-22-9-10(23(2)16(27)24(3)11(9)25)18-14(22)30-15-21-20-13(29-15)19-12(26)17-7-8-5-4-6-28-8/h4-6H,7H2,1-3H3,(H2,17,19,20,26)
InChIKeySLCGNNZNSAZLFK-UHFFFAOYSA-N
MW448.49 g/mol
LogP0.89
Rot. Bonds5

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

1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (PubChem CID 50779213) has the molecular formula C16H16N8O4S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
PubChem CID50779213
Molecular FormulaC16H16N8O4S2
Molecular Weight448.49 g/mol
Exact Mass448.07
IUPAC Name1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea
SMILESCn1c(=O)c2c(nc(Sc3nnc(NC(=O)NCc4ccco4)s3)n2C)n(C)c1=O
InChIInChI=1S/C16H16N8O4S2/c1-22-9-10(23(2)16(27)24(3)11(9)25)18-14(22)30-15-21-20-13(29-15)19-12(26)17-7-8-5-4-6-28-8/h4-6H,7H2,1-3H3,(H2,17,19,20,26)
InChIKeySLCGNNZNSAZLFK-UHFFFAOYSA-N
XLogP0.89
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 50.89
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-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea (CID 50779213) is 1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is Cn1c(=O)c2c(nc(Sc3nnc(NC(=O)NCc4ccco4)s3)n2C)n(C)c1=O.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is SLCGNNZNSAZLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O4S2/c1-22-9-10(23(2)16(27)24(3)11(9)25)18-14(22)30-15-21-20-13(29-15)19-12(26)17-7-8-5-4-6-28-8/h4-6H,7H2,1-3H3,(H2,17,19,20,26).
What are the key properties of 1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea?
1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 448.49 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanyl-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 50779213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).