2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate

C20H30N6O2S — CID 2885878

IUPAC2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate
SMILESCCN(CC)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(CC)CC)n1
InChIInChI=1S/C20H30N6O2S/c1-5-25(6-2)17-22-18(26(7-3)8-4)24-19(23-17)29-15-14-28-20(27)21-16-12-10-9-11-13-16/h9-13H,5-8,14-15H2,1-4H3,(H,21,27)
InChIKeyMFZJWDIBTMJVQW-UHFFFAOYSA-N
MW418.57 g/mol
LogP3.90
Rot. Bonds11

About 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate

2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate (PubChem CID 2885878) has the molecular formula C20H30N6O2S and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate
PubChem CID2885878
Molecular FormulaC20H30N6O2S
Molecular Weight418.57 g/mol
Exact Mass418.22
IUPAC Name2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate
SMILESCCN(CC)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(CC)CC)n1
InChIInChI=1S/C20H30N6O2S/c1-5-25(6-2)17-22-18(26(7-3)8-4)24-19(23-17)29-15-14-28-20(27)21-16-12-10-9-11-13-16/h9-13H,5-8,14-15H2,1-4H3,(H,21,27)
InChIKeyMFZJWDIBTMJVQW-UHFFFAOYSA-N
XLogP3.90
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate?
The IUPAC name of 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate (CID 2885878) is 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate.
What is the SMILES notation for 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate?
The canonical SMILES for 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate is CCN(CC)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(CC)CC)n1.
What is the InChIKey of 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate?
The InChIKey is MFZJWDIBTMJVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S/c1-5-25(6-2)17-22-18(26(7-3)8-4)24-19(23-17)29-15-14-28-20(27)21-16-12-10-9-11-13-16/h9-13H,5-8,14-15H2,1-4H3,(H,21,27).
What are the key properties of 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate?
2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate has a molecular weight of 418.57 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate is sourced from PubChem (CID 2885878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).