O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate

C9H12N4O3S — CID 12803263

IUPACO-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate
SMILESC=CCOC(=S)Nc1nc(OC)nc(OC)n1
InChIInChI=1S/C9H12N4O3S/c1-4-5-16-9(17)12-6-10-7(14-2)13-8(11-6)15-3/h4H,1,5H2,2-3H3,(H,10,11,12,13,17)
InChIKeyNEAGJARJJPNRCM-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.79
Rot. Bonds5

About O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate

O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate (PubChem CID 12803263) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate.

Molecular Properties

Compound NameO-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate
PubChem CID12803263
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC NameO-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate
SMILESC=CCOC(=S)Nc1nc(OC)nc(OC)n1
InChIInChI=1S/C9H12N4O3S/c1-4-5-16-9(17)12-6-10-7(14-2)13-8(11-6)15-3/h4H,1,5H2,2-3H3,(H,10,11,12,13,17)
InChIKeyNEAGJARJJPNRCM-UHFFFAOYSA-N
XLogP0.79
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate?
The IUPAC name of O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate (CID 12803263) is O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate.
What is the SMILES notation for O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate?
The canonical SMILES for O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate is C=CCOC(=S)Nc1nc(OC)nc(OC)n1.
What is the InChIKey of O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate?
The InChIKey is NEAGJARJJPNRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-4-5-16-9(17)12-6-10-7(14-2)13-8(11-6)15-3/h4H,1,5H2,2-3H3,(H,10,11,12,13,17).
What are the key properties of O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate?
O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate has a molecular weight of 256.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl N-(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamothioate is sourced from PubChem (CID 12803263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).