1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione

C11H8Cl2N4O2S — CID 79777663

IUPAC1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN(c2c(Cl)cc(Cl)c3c2N=S=N3)C(=O)NC1=O
InChIInChI=1S/C11H8Cl2N4O2S/c1-4-3-17(11(19)14-10(4)18)9-6(13)2-5(12)7-8(9)16-20-15-7/h2,4H,3H2,1H3,(H,14,18,19)
InChIKeyOGRDOBCPDOSAGE-UHFFFAOYSA-N
MW331.18 g/mol
LogP3.41
Rot. Bonds1

About 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione

1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 79777663) has the molecular formula C11H8Cl2N4O2S and a molecular weight of 331.18 g/mol. Its IUPAC name is 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione
PubChem CID79777663
Molecular FormulaC11H8Cl2N4O2S
Molecular Weight331.18 g/mol
Exact Mass329.97
IUPAC Name1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN(c2c(Cl)cc(Cl)c3c2N=S=N3)C(=O)NC1=O
InChIInChI=1S/C11H8Cl2N4O2S/c1-4-3-17(11(19)14-10(4)18)9-6(13)2-5(12)7-8(9)16-20-15-7/h2,4H,3H2,1H3,(H,14,18,19)
InChIKeyOGRDOBCPDOSAGE-UHFFFAOYSA-N
XLogP3.41
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione (CID 79777663) is 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione is CC1CN(c2c(Cl)cc(Cl)c3c2N=S=N3)C(=O)NC1=O.
What is the InChIKey of 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is OGRDOBCPDOSAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O2S/c1-4-3-17(11(19)14-10(4)18)9-6(13)2-5(12)7-8(9)16-20-15-7/h2,4H,3H2,1H3,(H,14,18,19).
What are the key properties of 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione?
1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 331.18 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 79777663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).