S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate

C11H18N6O2S — CID 21434542

IUPACS-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate
SMILESC=CCNc1nc(NCCSC(=O)NC)nc(OC)n1
InChIInChI=1S/C11H18N6O2S/c1-4-5-13-8-15-9(17-10(16-8)19-3)14-6-7-20-11(18)12-2/h4H,1,5-7H2,2-3H3,(H,12,18)(H2,13,14,15,16,17)
InChIKeyVIWNXLHRKHQQQK-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.96
Rot. Bonds8

About S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate

S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate (PubChem CID 21434542) has the molecular formula C11H18N6O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate
PubChem CID21434542
Molecular FormulaC11H18N6O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC NameS-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate
SMILESC=CCNc1nc(NCCSC(=O)NC)nc(OC)n1
InChIInChI=1S/C11H18N6O2S/c1-4-5-13-8-15-9(17-10(16-8)19-3)14-6-7-20-11(18)12-2/h4H,1,5-7H2,2-3H3,(H,12,18)(H2,13,14,15,16,17)
InChIKeyVIWNXLHRKHQQQK-UHFFFAOYSA-N
XLogP0.96
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate?
The IUPAC name of S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate (CID 21434542) is S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate.
What is the SMILES notation for S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate?
The canonical SMILES for S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate is C=CCNc1nc(NCCSC(=O)NC)nc(OC)n1.
What is the InChIKey of S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate?
The InChIKey is VIWNXLHRKHQQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2S/c1-4-5-13-8-15-9(17-10(16-8)19-3)14-6-7-20-11(18)12-2/h4H,1,5-7H2,2-3H3,(H,12,18)(H2,13,14,15,16,17).
What are the key properties of S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate?
S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate has a molecular weight of 298.37 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-methoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethyl] N-methylcarbamothioate is sourced from PubChem (CID 21434542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).