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

C16H22N6O2S — CID 648678

IUPAC2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate
SMILESCN(C)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C16H22N6O2S/c1-21(2)13-18-14(22(3)4)20-15(19-13)25-11-10-24-16(23)17-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,17,23)
InChIKeyJDCQZZSMUCPTGN-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.34
Rot. Bonds7

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

2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate (PubChem CID 648678) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate
PubChem CID648678
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate
SMILESCN(C)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(C)C)n1
InChIInChI=1S/C16H22N6O2S/c1-21(2)13-18-14(22(3)4)20-15(19-13)25-11-10-24-16(23)17-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,17,23)
InChIKeyJDCQZZSMUCPTGN-UHFFFAOYSA-N
XLogP2.34
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.34
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(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate?
The IUPAC name of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate (CID 648678) is 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate.
What is the SMILES notation for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate?
The canonical SMILES for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate is CN(C)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(C)C)n1.
What is the InChIKey of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate?
The InChIKey is JDCQZZSMUCPTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-21(2)13-18-14(22(3)4)20-15(19-13)25-11-10-24-16(23)17-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,17,23).
What are the key properties of 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate?
2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate has a molecular weight of 362.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]sulfanyl]ethyl N-phenylcarbamate is sourced from PubChem (CID 648678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).