(4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione

C12H16N2S — CID 71422010

IUPAC(4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione
SMILESCC[C@@H]1NC(=S)NC[C@@H]1c1ccccc1
InChIInChI=1S/C12H16N2S/c1-2-11-10(8-13-12(15)14-11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H2,13,14,15)/t10-,11+/m1/s1
InChIKeyAISQVHHFGGDOAO-MNOVXSKESA-N
MW220.34 g/mol
LogP2.03
Rot. Bonds2

About (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione

(4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione (PubChem CID 71422010) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name(4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione
PubChem CID71422010
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name(4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione
SMILESCC[C@@H]1NC(=S)NC[C@@H]1c1ccccc1
InChIInChI=1S/C12H16N2S/c1-2-11-10(8-13-12(15)14-11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H2,13,14,15)/t10-,11+/m1/s1
InChIKeyAISQVHHFGGDOAO-MNOVXSKESA-N
XLogP2.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.03
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

2-ethyl-3-phenylpyrrolidine
CID 62354556
(3R,4S)-3-ethyl-4-phenylpyrrolidine
CID 124705784
[(2R,3S)-3-phenylpyrrolidin-2-yl]methanol
CID 98008478
(3S,4R)-3-ethyl-4-phenylpyrrolidine
CID 124705552
3-ethyl-4-phenylpiperidine
CID 56828112
4-ethyl-3-phenylpiperidine
CID 175022073
(4R,5R)-5-ethyl-4-phenylpiperidin-2-one
CID 101133780
5-ethyl-2-phenylpiperidine
CID 164753658
(2S,3R)-2-(2-methylpropyl)-3-phenylpyrrolidine
CID 101397686
(2S,3S)-2-(2-methylpropyl)-3-phenylpyrrolidine
CID 101397684
carbon dioxide;(3R,4S)-3-methyl-4-phenylpyrrolidin-2-one
CID 160728720
[(2R,3R)-3-phenylpiperidin-2-yl]methanamine
CID 66811554

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione?
The IUPAC name of (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione (CID 71422010) is (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione.
What is the SMILES notation for (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione?
The canonical SMILES for (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione is CC[C@@H]1NC(=S)NC[C@@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione?
The InChIKey is AISQVHHFGGDOAO-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-11-10(8-13-12(15)14-11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H2,13,14,15)/t10-,11+/m1/s1.
What are the key properties of (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione?
(4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione has a molecular weight of 220.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-ethyl-5-phenyl-1,3-diazinane-2-thione is sourced from PubChem (CID 71422010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).