3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine

C16H23N3S — CID 115378759

IUPAC3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine
SMILESCN(C)c1cccc(NC2=NCC3(CCCC3)CS2)c1
InChIInChI=1S/C16H23N3S/c1-19(2)14-7-5-6-13(10-14)18-15-17-11-16(12-20-15)8-3-4-9-16/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,17,18)
InChIKeyORKJLQKPSYYGGD-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.83
Rot. Bonds2

About 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine

3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine (PubChem CID 115378759) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine
PubChem CID115378759
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine
SMILESCN(C)c1cccc(NC2=NCC3(CCCC3)CS2)c1
InChIInChI=1S/C16H23N3S/c1-19(2)14-7-5-6-13(10-14)18-15-17-11-16(12-20-15)8-3-4-9-16/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,17,18)
InChIKeyORKJLQKPSYYGGD-UHFFFAOYSA-N
XLogP3.83
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine (CID 115378759) is 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine is CN(C)c1cccc(NC2=NCC3(CCCC3)CS2)c1.
What is the InChIKey of 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine?
The InChIKey is ORKJLQKPSYYGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-19(2)14-7-5-6-13(10-14)18-15-17-11-16(12-20-15)8-3-4-9-16/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,17,18).
What are the key properties of 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine?
3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine has a molecular weight of 289.45 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-N-(7-thia-9-azaspiro[4.5]dec-8-en-8-yl)benzene-1,3-diamine is sourced from PubChem (CID 115378759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).