4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine

C17H25N3S — CID 62527313

IUPAC4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine
SMILESCC1CCCC2(CSC(Nc3ccc(N(C)C)cc3)=N2)C1
InChIInChI=1S/C17H25N3S/c1-13-5-4-10-17(11-13)12-21-16(19-17)18-14-6-8-15(9-7-14)20(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeyAHFFPMRXKSBVTM-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.22
Rot. Bonds2

About 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine

4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine (PubChem CID 62527313) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine
PubChem CID62527313
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine
SMILESCC1CCCC2(CSC(Nc3ccc(N(C)C)cc3)=N2)C1
InChIInChI=1S/C17H25N3S/c1-13-5-4-10-17(11-13)12-21-16(19-17)18-14-6-8-15(9-7-14)20(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeyAHFFPMRXKSBVTM-UHFFFAOYSA-N
XLogP4.22
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine (CID 62527313) is 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine is CC1CCCC2(CSC(Nc3ccc(N(C)C)cc3)=N2)C1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine?
The InChIKey is AHFFPMRXKSBVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-13-5-4-10-17(11-13)12-21-16(19-17)18-14-6-8-15(9-7-14)20(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,19).
What are the key properties of 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine?
4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine has a molecular weight of 303.47 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(7-methyl-3-thia-1-azaspiro[4.5]dec-1-en-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 62527313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).