1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea

C14H16N6O5S2 — CID 23318522

IUPAC1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2cccc3c2SN(C)C3)nc(OC)n1
InChIInChI=1S/C14H16N6O5S2/c1-20-7-8-5-4-6-9(10(8)26-20)27(22,23)19-12(21)15-11-16-13(24-2)18-14(17-11)25-3/h4-6H,7H2,1-3H3,(H2,15,16,17,18,19,21)
InChIKeyJMYVVRUHVXYFTA-UHFFFAOYSA-N
MW412.45 g/mol
LogP0.85
Rot. Bonds5

About 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea

1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea (PubChem CID 23318522) has the molecular formula C14H16N6O5S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea
PubChem CID23318522
Molecular FormulaC14H16N6O5S2
Molecular Weight412.45 g/mol
Exact Mass412.06
IUPAC Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2cccc3c2SN(C)C3)nc(OC)n1
InChIInChI=1S/C14H16N6O5S2/c1-20-7-8-5-4-6-9(10(8)26-20)27(22,23)19-12(21)15-11-16-13(24-2)18-14(17-11)25-3/h4-6H,7H2,1-3H3,(H2,15,16,17,18,19,21)
InChIKeyJMYVVRUHVXYFTA-UHFFFAOYSA-N
XLogP0.85
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 14835177
CID 88679981
CID 88679981
1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 13321801
1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 70527394
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 12875194
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
1-(benzenesulfonyl)-3-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)urea
CID 88777457
5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 23037854
1-(3-ethoxy-2-methoxyphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 70498319
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea
CID 18965830
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[2-(2-fluoroethyl)-1,1-dioxo-3H-1,2-benzothiazol-7-yl]sulfonyl]urea
CID 14723214

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea?
The IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea (CID 23318522) is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea is COc1nc(NC(=O)NS(=O)(=O)c2cccc3c2SN(C)C3)nc(OC)n1.
What is the InChIKey of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea?
The InChIKey is JMYVVRUHVXYFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O5S2/c1-20-7-8-5-4-6-9(10(8)26-20)27(22,23)19-12(21)15-11-16-13(24-2)18-14(17-11)25-3/h4-6H,7H2,1-3H3,(H2,15,16,17,18,19,21).
What are the key properties of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea?
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea has a molecular weight of 412.45 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea is sourced from PubChem (CID 23318522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).