6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione

C17H26N2O4S — CID 42650571

IUPAC6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione
SMILESCOc1cc(CN2C(=S)NC(C)(C)CC2(C)O)cc(OC)c1OC
InChIInChI=1S/C17H26N2O4S/c1-16(2)10-17(3,20)19(15(24)18-16)9-11-7-12(21-4)14(23-6)13(8-11)22-5/h7-8,20H,9-10H2,1-6H3,(H,18,24)
InChIKeyIMKFTJZPFBXERP-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.28
Rot. Bonds5

About 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione

6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione (PubChem CID 42650571) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione.

Molecular Properties

Compound Name6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione
PubChem CID42650571
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione
SMILESCOc1cc(CN2C(=S)NC(C)(C)CC2(C)O)cc(OC)c1OC
InChIInChI=1S/C17H26N2O4S/c1-16(2)10-17(3,20)19(15(24)18-16)9-11-7-12(21-4)14(23-6)13(8-11)22-5/h7-8,20H,9-10H2,1-6H3,(H,18,24)
InChIKeyIMKFTJZPFBXERP-UHFFFAOYSA-N
XLogP2.28
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione?
The IUPAC name of 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione (CID 42650571) is 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione.
What is the SMILES notation for 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione?
The canonical SMILES for 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione is COc1cc(CN2C(=S)NC(C)(C)CC2(C)O)cc(OC)c1OC.
What is the InChIKey of 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione?
The InChIKey is IMKFTJZPFBXERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-16(2)10-17(3,20)19(15(24)18-16)9-11-7-12(21-4)14(23-6)13(8-11)22-5/h7-8,20H,9-10H2,1-6H3,(H,18,24).
What are the key properties of 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione?
6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione has a molecular weight of 354.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4,6-trimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2-thione is sourced from PubChem (CID 42650571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).