3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea

C14H17N5O2S — CID 143795703

IUPAC3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea
SMILESCc1nc(C)nc(NC(=O)N(C)S(=O)c2ccccc2C)n1
InChIInChI=1S/C14H17N5O2S/c1-9-7-5-6-8-12(9)22(21)19(4)14(20)18-13-16-10(2)15-11(3)17-13/h5-8H,1-4H3,(H,15,16,17,18,20)
InChIKeyYPUYATXEPMGHKI-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.98
Rot. Bonds3

About 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea

3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea (PubChem CID 143795703) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea.

Molecular Properties

Compound Name3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea
PubChem CID143795703
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea
SMILESCc1nc(C)nc(NC(=O)N(C)S(=O)c2ccccc2C)n1
InChIInChI=1S/C14H17N5O2S/c1-9-7-5-6-8-12(9)22(21)19(4)14(20)18-13-16-10(2)15-11(3)17-13/h5-8H,1-4H3,(H,15,16,17,18,20)
InChIKeyYPUYATXEPMGHKI-UHFFFAOYSA-N
XLogP1.98
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

but-2-ene;1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-sulfonylurea
CID 173425118
methyl 3-(2-methylphenyl)sulfinylpropanoate
CID 61303374
3-(2-methylphenyl)sulfinylpropanoic acid
CID 61303171
N-ethylidene-2-methylbenzenesulfinamide
CID 57029137
ethane;1-methyl-2-methylsulfinylbenzene
CID 143887984
N-(4-methyl-6-pyridin-4-yl-1,3,5-triazin-2-yl)benzamide
CID 58849719
1-methyl-2-[(2-methylphenyl)sulfinylmethylsulfinyl]benzene
CID 163864796
4-[(dimethylamino)methyl]-2-methyl-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide
CID 70936560
1-(2-methylphenyl)sulfinylbutan-2-one
CID 64641154
N-[6-(dimethylamino)-2-methylpyrimidin-4-yl]benzamide
CID 65389150
1-(4,6-dimethoxypyrimidin-2-yl)-3-sulfonylurea;methyl 2-methylbenzoate
CID 87832395
3-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid
CID 23312626

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea?
The IUPAC name of 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea (CID 143795703) is 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea.
What is the SMILES notation for 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea?
The canonical SMILES for 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea is Cc1nc(C)nc(NC(=O)N(C)S(=O)c2ccccc2C)n1.
What is the InChIKey of 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea?
The InChIKey is YPUYATXEPMGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-9-7-5-6-8-12(9)22(21)19(4)14(20)18-13-16-10(2)15-11(3)17-13/h5-8H,1-4H3,(H,15,16,17,18,20).
What are the key properties of 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea?
3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea has a molecular weight of 319.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-1,3,5-triazin-2-yl)-1-methyl-1-(2-methylphenyl)sulfinylurea is sourced from PubChem (CID 143795703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).