3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene

C23H28N2S — CID 174896349

IUPAC3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene
SMILESCN1CSCN(C)C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H12N2S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-6-3-7(2)5-8-4-6/h1,3,5,7,9-12H,2,4,6,8H2;3-5H2,1-2H3
InChIKeyNCWOXOGJDHWXLY-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.34
Rot. Bonds

About 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene

3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene (PubChem CID 174896349) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene
PubChem CID174896349
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene
SMILESCN1CSCN(C)C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H12N2S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-6-3-7(2)5-8-4-6/h1,3,5,7,9-12H,2,4,6,8H2;3-5H2,1-2H3
InChIKeyNCWOXOGJDHWXLY-UHFFFAOYSA-N
XLogP5.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene (CID 174896349) is 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene is CN1CSCN(C)C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene?
The InChIKey is NCWOXOGJDHWXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C5H12N2S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-6-3-7(2)5-8-4-6/h1,3,5,7,9-12H,2,4,6,8H2;3-5H2,1-2H3.
What are the key properties of 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene?
3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene has a molecular weight of 364.56 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,3,5-thiadiazinane;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174896349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).