methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate

C19H19N5O4S2 — CID 13422025

IUPACmethyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate
SMILESCOc1nc(N/C(=N/S(=O)(=O)c2ccccc2-c2ccccc2)SC)nc(OC)n1
InChIInChI=1S/C19H19N5O4S2/c1-27-17-20-16(21-18(23-17)28-2)22-19(29-3)24-30(25,26)15-12-8-7-11-14(15)13-9-5-4-6-10-13/h4-12H,1-3H3,(H,20,21,22,23,24)
InChIKeyUNWOEOIOMASULH-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.08
Rot. Bonds6

About methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate

methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate (PubChem CID 13422025) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate
PubChem CID13422025
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC Namemethyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate
SMILESCOc1nc(N/C(=N/S(=O)(=O)c2ccccc2-c2ccccc2)SC)nc(OC)n1
InChIInChI=1S/C19H19N5O4S2/c1-27-17-20-16(21-18(23-17)28-2)22-19(29-3)24-30(25,26)15-12-8-7-11-14(15)13-9-5-4-6-10-13/h4-12H,1-3H3,(H,20,21,22,23,24)
InChIKeyUNWOEOIOMASULH-UHFFFAOYSA-N
XLogP3.08
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzenesulfonate
CID 54193697
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(3-phenyl-2-pyridinyl)sulfonyl]urea
CID 23044833
methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
CID 56625383
1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine
CID 57271323
methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate
CID 67905489
1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 14835177
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
CID 54196366
1-[2-(cyclopenten-1-yl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 13097393
methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
CID 54341821
methyl-(2-phenylphenyl)sulfonylazanide
CID 59280748
1-(benzenesulfonyl)-3-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)urea
CID 88777457

Frequently Asked Questions

What is the IUPAC name of methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate?
The IUPAC name of methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate (CID 13422025) is methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate.
What is the SMILES notation for methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate?
The canonical SMILES for methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate is COc1nc(N/C(=N/S(=O)(=O)c2ccccc2-c2ccccc2)SC)nc(OC)n1.
What is the InChIKey of methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate?
The InChIKey is UNWOEOIOMASULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-27-17-20-16(21-18(23-17)28-2)22-19(29-3)24-30(25,26)15-12-8-7-11-14(15)13-9-5-4-6-10-13/h4-12H,1-3H3,(H,20,21,22,23,24).
What are the key properties of methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate?
methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate has a molecular weight of 445.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N'-(2-phenylphenyl)sulfonylcarbamimidothioate is sourced from PubChem (CID 13422025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).