3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

C12H15Cl2N3OS — CID 103033401

IUPAC3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCOC(C)(C)CCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H15Cl2N3OS/c1-12(2,18-3)4-5-15-9-7(13)6-8(14)10-11(9)17-19-16-10/h6,15H,4-5H2,1-3H3
InChIKeyZPDHCFXHZTUIHW-UHFFFAOYSA-N
MW320.25 g/mol
LogP4.95
Rot. Bonds5

About 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 103033401) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

Compound Name3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID103033401
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCOC(C)(C)CCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H15Cl2N3OS/c1-12(2,18-3)4-5-15-9-7(13)6-8(14)10-11(9)17-19-16-10/h6,15H,4-5H2,1-3H3
InChIKeyZPDHCFXHZTUIHW-UHFFFAOYSA-N
XLogP4.95
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine with MolForge

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Related Compounds

3,5-dichloro-N-(2-fluoroethyl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 80695029
3,5-dichloro-N-(3-fluoropropyl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 81105913
3,5-dichloro-N-(1,1-difluoropropan-2-yl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 102868932
3,5-dichloro-N-(4,4,4-trifluorobutyl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 115513763
3,5-dichloro-N-(6,6,6-trifluorohexan-2-yl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 116534479
(2S)-2-amino-N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylpentanamide
CID 61173905
(2S)-2-amino-N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide
CID 61180447
(2S)-2-amino-N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylbutanamide
CID 61180448
(2S,3S)-2-amino-N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methylpentanamide
CID 61180635
(2S)-2-amino-N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3-dimethylbutanamide
CID 61180636
(2S)-3-[(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propane-1,2-diol
CID 65475050
(2R)-2-amino-N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)butanamide
CID 65813248

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The IUPAC name of 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 103033401) is 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.
What is the SMILES notation for 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The canonical SMILES for 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is COC(C)(C)CCNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is ZPDHCFXHZTUIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c1-12(2,18-3)4-5-15-9-7(13)6-8(14)10-11(9)17-19-16-10/h6,15H,4-5H2,1-3H3.
What are the key properties of 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 320.25 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 103033401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).