N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine

C20H20N2O2S — CID 126842701

IUPACN,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1
InChIInChI=1S/C20H20N2O2S/c1-13-7-9-14(10-8-13)20-16-11-12-17(22(2)3)15-5-4-6-18(19(15)16)25(23,24)21-20/h4-12,20-21H,1-3H3
InChIKeyHQHMFXZCQFFWKO-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.60
Rot. Bonds2

About N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine

N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (PubChem CID 126842701) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
PubChem CID126842701
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC NameN,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1
InChIInChI=1S/C20H20N2O2S/c1-13-7-9-14(10-8-13)20-16-11-12-17(22(2)3)15-5-4-6-18(19(15)16)25(23,24)21-20/h4-12,20-21H,1-3H3
InChIKeyHQHMFXZCQFFWKO-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The IUPAC name of N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (CID 126842701) is N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine.
What is the SMILES notation for N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The canonical SMILES for N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is Cc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1.
What is the InChIKey of N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
The InChIKey is HQHMFXZCQFFWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-7-9-14(10-8-13)20-16-11-12-17(22(2)3)15-5-4-6-18(19(15)16)25(23,24)21-20/h4-12,20-21H,1-3H3.
What are the key properties of N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine?
N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine has a molecular weight of 352.46 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is sourced from PubChem (CID 126842701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).