1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea

C12H12ClN5O3S4 — CID 110192008

IUPAC1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea
SMILESCSc1nc(SC)nc(SNC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O3S4/c1-22-10-14-11(23-2)16-12(15-10)24-17-9(19)18-25(20,21)8-6-4-3-5-7(8)13/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyNCVMWLLVZPQARW-UHFFFAOYSA-N
MW437.98 g/mol
LogP2.66
Rot. Bonds6

About 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea

1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea (PubChem CID 110192008) has the molecular formula C12H12ClN5O3S4 and a molecular weight of 437.98 g/mol. Its IUPAC name is 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea
PubChem CID110192008
Molecular FormulaC12H12ClN5O3S4
Molecular Weight437.98 g/mol
Exact Mass436.95
IUPAC Name1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea
SMILESCSc1nc(SC)nc(SNC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O3S4/c1-22-10-14-11(23-2)16-12(15-10)24-17-9(19)18-25(20,21)8-6-4-3-5-7(8)13/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyNCVMWLLVZPQARW-UHFFFAOYSA-N
XLogP2.66
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea?
The IUPAC name of 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea (CID 110192008) is 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea.
What is the SMILES notation for 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea?
The canonical SMILES for 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea is CSc1nc(SC)nc(SNC(=O)NS(=O)(=O)c2ccccc2Cl)n1.
What is the InChIKey of 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea?
The InChIKey is NCVMWLLVZPQARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3S4/c1-22-10-14-11(23-2)16-12(15-10)24-17-9(19)18-25(20,21)8-6-4-3-5-7(8)13/h3-6H,1-2H3,(H2,17,18,19).
What are the key properties of 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea?
1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea has a molecular weight of 437.98 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]sulfanyl]-3-(2-chlorophenyl)sulfonylurea is sourced from PubChem (CID 110192008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).