2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate

C12H20N6O2S — CID 21434545

IUPAC2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
SMILESC=CCN(C)c1nc(NCCOC(=O)NC)nc(SC)n1
InChIInChI=1S/C12H20N6O2S/c1-5-7-18(3)10-15-9(16-11(17-10)21-4)14-6-8-20-12(19)13-2/h5H,1,6-8H2,2-4H3,(H,13,19)(H,14,15,16,17)
InChIKeyCSADNNKMPVFQTO-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.98
Rot. Bonds8

About 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate

2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate (PubChem CID 21434545) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
PubChem CID21434545
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
SMILESC=CCN(C)c1nc(NCCOC(=O)NC)nc(SC)n1
InChIInChI=1S/C12H20N6O2S/c1-5-7-18(3)10-15-9(16-11(17-10)21-4)14-6-8-20-12(19)13-2/h5H,1,6-8H2,2-4H3,(H,13,19)(H,14,15,16,17)
InChIKeyCSADNNKMPVFQTO-UHFFFAOYSA-N
XLogP0.98
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The IUPAC name of 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate (CID 21434545) is 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The canonical SMILES for 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate is C=CCN(C)c1nc(NCCOC(=O)NC)nc(SC)n1.
What is the InChIKey of 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
The InChIKey is CSADNNKMPVFQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-5-7-18(3)10-15-9(16-11(17-10)21-4)14-6-8-20-12(19)13-2/h5H,1,6-8H2,2-4H3,(H,13,19)(H,14,15,16,17).
What are the key properties of 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate?
2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate has a molecular weight of 312.40 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate is sourced from PubChem (CID 21434545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).