1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione

C11H15ClN3S+ — CID 4693980

IUPAC1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione
SMILESCC[NH+]1CNC(=S)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C11H14ClN3S/c1-2-14-7-13-11(16)15(8-14)10-5-3-4-9(12)6-10/h3-6H,2,7-8H2,1H3,(H,13,16)/p+1
InChIKeyRSLIRLZMPURFRN-UHFFFAOYSA-O
MW256.78 g/mol
LogP0.85
Rot. Bonds2

About 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione

1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione (PubChem CID 4693980) has the molecular formula C11H15ClN3S+ and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione
PubChem CID4693980
Molecular FormulaC11H15ClN3S+
Molecular Weight256.78 g/mol
Exact Mass256.07
IUPAC Name1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione
SMILESCC[NH+]1CNC(=S)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C11H14ClN3S/c1-2-14-7-13-11(16)15(8-14)10-5-3-4-9(12)6-10/h3-6H,2,7-8H2,1H3,(H,13,16)/p+1
InChIKeyRSLIRLZMPURFRN-UHFFFAOYSA-O
XLogP0.85
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 15056559
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1-(3-chlorophenyl)-4-ethylpiperidine
CID 178142093
butane;1,3-dichlorobenzene
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1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7677213
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676696
6-amino-1-(3-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 7060706
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylbutan-1-amine
CID 24693453

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione (CID 4693980) is 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione is CC[NH+]1CNC(=S)N(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is RSLIRLZMPURFRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14ClN3S/c1-2-14-7-13-11(16)15(8-14)10-5-3-4-9(12)6-10/h3-6H,2,7-8H2,1H3,(H,13,16)/p+1.
What are the key properties of 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione?
1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 256.78 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 4693980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).