1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea

C15H18N4O7S3 — CID 88690979

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea
SMILESCOc1cc(OC)nc(N(C)C(=O)NS(=O)(=O)C2=C(S(C)(=O)=O)C(=S)CC=C2)n1
InChIInChI=1S/C15H18N4O7S3/c1-19(14-16-11(25-2)8-12(17-14)26-3)15(20)18-29(23,24)10-7-5-6-9(27)13(10)28(4,21)22/h5,7-8H,6H2,1-4H3,(H,18,20)
InChIKeyMNLDYKPORSCTRF-UHFFFAOYSA-N
MW462.53 g/mol
LogP0.56
Rot. Bonds6

About 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea

1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea (PubChem CID 88690979) has the molecular formula C15H18N4O7S3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea
PubChem CID88690979
Molecular FormulaC15H18N4O7S3
Molecular Weight462.53 g/mol
Exact Mass462.03
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea
SMILESCOc1cc(OC)nc(N(C)C(=O)NS(=O)(=O)C2=C(S(C)(=O)=O)C(=S)CC=C2)n1
InChIInChI=1S/C15H18N4O7S3/c1-19(14-16-11(25-2)8-12(17-14)26-3)15(20)18-29(23,24)10-7-5-6-9(27)13(10)28(4,21)22/h5,7-8H,6H2,1-4H3,(H,18,20)
InChIKeyMNLDYKPORSCTRF-UHFFFAOYSA-N
XLogP0.56
TPSA144.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea (CID 88690979) is 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea is COc1cc(OC)nc(N(C)C(=O)NS(=O)(=O)C2=C(S(C)(=O)=O)C(=S)CC=C2)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea?
The InChIKey is MNLDYKPORSCTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O7S3/c1-19(14-16-11(25-2)8-12(17-14)26-3)15(20)18-29(23,24)10-7-5-6-9(27)13(10)28(4,21)22/h5,7-8H,6H2,1-4H3,(H,18,20).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea has a molecular weight of 462.53 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-1-methyl-3-(2-methylsulfonyl-3-sulfanylidenecyclohexa-1,5-dien-1-yl)sulfonylurea is sourced from PubChem (CID 88690979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).