(6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione

C13H18N2OS — CID 702845

IUPAC(6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
SMILESC[C@H]1CC(C)(C)NC(=S)N1c1cccc(O)c1
InChIInChI=1S/C13H18N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-5-4-6-11(16)7-10/h4-7,9,16H,8H2,1-3H3,(H,14,17)/t9-/m0/s1
InChIKeyGUAJTXDMGPSQOM-VIFPVBQESA-N
MW250.37 g/mol
LogP2.64
Rot. Bonds1

About (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione

(6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione (PubChem CID 702845) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name(6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
PubChem CID702845
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
SMILESC[C@H]1CC(C)(C)NC(=S)N1c1cccc(O)c1
InChIInChI=1S/C13H18N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-5-4-6-11(16)7-10/h4-7,9,16H,8H2,1-3H3,(H,14,17)/t9-/m0/s1
InChIKeyGUAJTXDMGPSQOM-VIFPVBQESA-N
XLogP2.64
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxyphenyl)-4,4-dimethylimidazolidin-2-one
CID 105458800
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CID 123215844
(6R)-6-(2,4-dihydroxyphenyl)-1,4,4,6-tetramethyl-1,3-diazinane-2-thione
CID 1201962
2-(3-hydroxyphenyl)-4-methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one
CID 115038208
(3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 7041663
1-(3-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037815
(3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
CID 2412279
3-(4-fluoro-4-methylpyrrolidin-2-yl)phenol
CID 84720458
1-(3-hydroxyphenyl)-5-prop-2-enylimidazolidine-2,4-dione
CID 70522072
3-(4-methyl-1,5-dihydropyrazol-2-yl)phenol
CID 126661673
4-(dimethylamino)-2-(3-hydroxyphenyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448506
(6S)-6-(2,4-dihydroxyphenyl)-1-(4-methoxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 7092649

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione?
The IUPAC name of (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione (CID 702845) is (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione.
What is the SMILES notation for (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione?
The canonical SMILES for (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione is C[C@H]1CC(C)(C)NC(=S)N1c1cccc(O)c1.
What is the InChIKey of (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione?
The InChIKey is GUAJTXDMGPSQOM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-5-4-6-11(16)7-10/h4-7,9,16H,8H2,1-3H3,(H,14,17)/t9-/m0/s1.
What are the key properties of (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione?
(6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione has a molecular weight of 250.37 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione is sourced from PubChem (CID 702845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).