4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol

C11H13Cl2N3OS — CID 79356095

IUPAC4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H13Cl2N3OS/c1-11(2,17)3-4-14-8-6(12)5-7(13)9-10(8)16-18-15-9/h5,14,17H,3-4H2,1-2H3
InChIKeyJZWSEPXOTGELCZ-UHFFFAOYSA-N
MW306.22 g/mol
LogP4.29
Rot. Bonds4

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

4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol (PubChem CID 79356095) has the molecular formula C11H13Cl2N3OS and a molecular weight of 306.22 g/mol. Its IUPAC name is 4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol
PubChem CID79356095
Molecular FormulaC11H13Cl2N3OS
Molecular Weight306.22 g/mol
Exact Mass305.02
IUPAC Name4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H13Cl2N3OS/c1-11(2,17)3-4-14-8-6(12)5-7(13)9-10(8)16-18-15-9/h5,14,17H,3-4H2,1-2H3
InChIKeyJZWSEPXOTGELCZ-UHFFFAOYSA-N
XLogP4.29
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol?
The IUPAC name of 4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol (CID 79356095) is 4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol?
The canonical SMILES for 4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol is CC(C)(O)CCNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol?
The InChIKey is JZWSEPXOTGELCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3OS/c1-11(2,17)3-4-14-8-6(12)5-7(13)9-10(8)16-18-15-9/h5,14,17H,3-4H2,1-2H3.
What are the key properties of 4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol?
4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol has a molecular weight of 306.22 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-2-methylbutan-2-ol is sourced from PubChem (CID 79356095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).