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

C20H20N2O2S2 — CID 126842703

IUPACN,N-dimethyl-4-(4-methylsulfanylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCSc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1
InChIInChI=1S/C20H20N2O2S2/c1-22(2)17-12-11-16-19-15(17)5-4-6-18(19)26(23,24)21-20(16)13-7-9-14(25-3)10-8-13/h4-12,20-21H,1-3H3
InChIKeyAUDPOGBMPJNTBX-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.01
Rot. Bonds3

About N,N-dimethyl-4-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-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 126842703) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
PubChem CID126842703
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC NameN,N-dimethyl-4-(4-methylsulfanylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine
SMILESCSc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1
InChIInChI=1S/C20H20N2O2S2/c1-22(2)17-12-11-16-19-15(17)5-4-6-18(19)26(23,24)21-20(16)13-7-9-14(25-3)10-8-13/h4-12,20-21H,1-3H3
InChIKeyAUDPOGBMPJNTBX-UHFFFAOYSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N,N-dimethyl-4-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-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-methylsulfanylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine (CID 126842703) is N,N-dimethyl-4-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-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-methylsulfanylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-amine is CSc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1.
What is the InChIKey of N,N-dimethyl-4-(4-methylsulfanylphenyl)-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 AUDPOGBMPJNTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-22(2)17-12-11-16-19-15(17)5-4-6-18(19)26(23,24)21-20(16)13-7-9-14(25-3)10-8-13/h4-12,20-21H,1-3H3.
What are the key properties of N,N-dimethyl-4-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-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 384.53 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-methylsulfanylphenyl)-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 126842703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).