CID 88679981

C13H14N5O4SSe — CID 88679981

IUPAC—
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2cccc([Se])c2C)n1
InChIInChI=1S/C13H14N5O4SSe/c1-7-9(5-4-6-10(7)24)23(20,21)18-12(19)16-11-14-8(2)15-13(17-11)22-3/h4-6H,1-3H3,(H2,14,15,16,17,18,19)
InChIKeyQKCJZVNIGJJZMZ-UHFFFAOYSA-N
MW415.31 g/mol
LogP-0.20
Rot. Bonds4

About CID 88679981

CID 88679981 (PubChem CID 88679981) has the molecular formula C13H14N5O4SSe and a molecular weight of 415.31 g/mol.

Molecular Properties

Compound NameCID 88679981
PubChem CID88679981
Molecular FormulaC13H14N5O4SSe
Molecular Weight415.31 g/mol
Exact Mass415.99
IUPAC Name—
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2cccc([Se])c2C)n1
InChIInChI=1S/C13H14N5O4SSe/c1-7-9(5-4-6-10(7)24)23(20,21)18-12(19)16-11-14-8(2)15-13(17-11)22-3/h4-6H,1-3H3,(H2,14,15,16,17,18,19)
InChIKeyQKCJZVNIGJJZMZ-UHFFFAOYSA-N
XLogP-0.20
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
1-(3-ethoxy-2-methoxyphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 70498319
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
1-[2-(cyclopenten-1-yl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 13097393
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 173067641
4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylurea
CID 13188538
methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate
CID 142673735
1-(2-chloro-5-propan-2-ylphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 139201725
1-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 14723388
CID 88509322
CID 88509322
ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 21473150

Frequently Asked Questions

What is the IUPAC name of CID 88679981?
The IUPAC name of CID 88679981 (CID 88679981) is not available.
What is the SMILES notation for CID 88679981?
The canonical SMILES for CID 88679981 is COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cccc([Se])c2C)n1.
What is the InChIKey of CID 88679981?
The InChIKey is QKCJZVNIGJJZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N5O4SSe/c1-7-9(5-4-6-10(7)24)23(20,21)18-12(19)16-11-14-8(2)15-13(17-11)22-3/h4-6H,1-3H3,(H2,14,15,16,17,18,19).
What are the key properties of CID 88679981?
CID 88679981 has a molecular weight of 415.31 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88679981 is sourced from PubChem (CID 88679981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).