methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate

C7H11N5OS — CID 19911827

IUPACmethyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate
SMILESCOc1nc(C)nc(/N=C(/N)SC)n1
InChIInChI=1S/C7H11N5OS/c1-4-9-6(11-5(8)14-3)12-7(10-4)13-2/h1-3H3,(H2,8,9,10,11,12)
InChIKeyWCVVRMVBZXMCTM-UHFFFAOYSA-N
MW213.27 g/mol
LogP0.50
Rot. Bonds2

About methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate

methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate (PubChem CID 19911827) has the molecular formula C7H11N5OS and a molecular weight of 213.27 g/mol. Its IUPAC name is methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate
PubChem CID19911827
Molecular FormulaC7H11N5OS
Molecular Weight213.27 g/mol
Exact Mass213.07
IUPAC Namemethyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate
SMILESCOc1nc(C)nc(/N=C(/N)SC)n1
InChIInChI=1S/C7H11N5OS/c1-4-9-6(11-5(8)14-3)12-7(10-4)13-2/h1-3H3,(H2,8,9,10,11,12)
InChIKeyWCVVRMVBZXMCTM-UHFFFAOYSA-N
XLogP0.50
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate?
The IUPAC name of methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate (CID 19911827) is methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate.
What is the SMILES notation for methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate?
The canonical SMILES for methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate is COc1nc(C)nc(/N=C(/N)SC)n1.
What is the InChIKey of methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate?
The InChIKey is WCVVRMVBZXMCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5OS/c1-4-9-6(11-5(8)14-3)12-7(10-4)13-2/h1-3H3,(H2,8,9,10,11,12).
What are the key properties of methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate?
methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate has a molecular weight of 213.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidothioate is sourced from PubChem (CID 19911827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).