6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide

C10H15IN3S2- — CID 45108790

IUPAC6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide
SMILESCCSC1=NCN(Cc2cccs2)CN1.[I-]
InChIInChI=1S/C10H15N3S2.HI/c1-2-14-10-11-7-13(8-12-10)6-9-4-3-5-15-9;/h3-5H,2,6-8H2,1H3,(H,11,12);1H/p-1
InChIKeyYSEZPDZBPFETQK-UHFFFAOYSA-M
MW368.29 g/mol
LogP-0.82
Rot. Bonds3

About 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide

6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide (PubChem CID 45108790) has the molecular formula C10H15IN3S2- and a molecular weight of 368.29 g/mol. Its IUPAC name is 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide.

Molecular Properties

Compound Name6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide
PubChem CID45108790
Molecular FormulaC10H15IN3S2-
Molecular Weight368.29 g/mol
Exact Mass367.98
IUPAC Name6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide
SMILESCCSC1=NCN(Cc2cccs2)CN1.[I-]
InChIInChI=1S/C10H15N3S2.HI/c1-2-14-10-11-7-13(8-12-10)6-9-4-3-5-15-9;/h3-5H,2,6-8H2,1H3,(H,11,12);1H/p-1
InChIKeyYSEZPDZBPFETQK-UHFFFAOYSA-M
XLogP-0.82
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide?
The IUPAC name of 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide (CID 45108790) is 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide.
What is the SMILES notation for 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide?
The canonical SMILES for 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide is CCSC1=NCN(Cc2cccs2)CN1.[I-].
What is the InChIKey of 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide?
The InChIKey is YSEZPDZBPFETQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N3S2.HI/c1-2-14-10-11-7-13(8-12-10)6-9-4-3-5-15-9;/h3-5H,2,6-8H2,1H3,(H,11,12);1H/p-1.
What are the key properties of 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide?
6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide has a molecular weight of 368.29 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-3-(thiophen-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine iodide is sourced from PubChem (CID 45108790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).