1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione

C17H26N2O3S — CID 3709373

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
SMILESCOc1ccc(CCN2C(=S)NC(C)(C)CC2(C)O)cc1OC
InChIInChI=1S/C17H26N2O3S/c1-16(2)11-17(3,20)19(15(23)18-16)9-8-12-6-7-13(21-4)14(10-12)22-5/h6-7,10,20H,8-9,11H2,1-5H3,(H,18,23)
InChIKeyHTAWVBOCCIBMLN-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.31
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione (PubChem CID 3709373) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
PubChem CID3709373
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
SMILESCOc1ccc(CCN2C(=S)NC(C)(C)CC2(C)O)cc1OC
InChIInChI=1S/C17H26N2O3S/c1-16(2)11-17(3,20)19(15(23)18-16)9-8-12-6-7-13(21-4)14(10-12)22-5/h6-7,10,20H,8-9,11H2,1-5H3,(H,18,23)
InChIKeyHTAWVBOCCIBMLN-UHFFFAOYSA-N
XLogP2.31
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione
CID 42650571
(6S)-6-hydroxy-1-(2-hydroxyethyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 95987321
10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4075791
(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352645
(1S,9R)-4-bromo-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352912
1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one
CID 5298199
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile
CID 11500649
6-hydroxy-4,4,6-trimethyl-1-(3-triethoxysilylpropyl)-1,3-diazinane-2-thione
CID 3735848
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazolidin-2-imine
CID 135934558

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione (CID 3709373) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione is COc1ccc(CCN2C(=S)NC(C)(C)CC2(C)O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione?
The InChIKey is HTAWVBOCCIBMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-16(2)11-17(3,20)19(15(23)18-16)9-8-12-6-7-13(21-4)14(10-12)22-5/h6-7,10,20H,8-9,11H2,1-5H3,(H,18,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione has a molecular weight of 338.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione is sourced from PubChem (CID 3709373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).