10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C22H26N4OS2 — CID 161463520

IUPAC10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESC=S(C)(=O)c1ccc(CNc2nn(CCC)c3c2sc2nc(C)cc(C)c23)cc1
InChIInChI=1S/C22H26N4OS2/c1-6-11-26-19-18-14(2)12-15(3)24-22(18)28-20(19)21(25-26)23-13-16-7-9-17(10-8-16)29(4,5)27/h7-10,12H,4,6,11,13H2,1-3,5H3,(H,23,25)
InChIKeyOICKQYHCIJRIOL-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.99
Rot. Bonds6

About 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 161463520) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Name10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID161463520
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESC=S(C)(=O)c1ccc(CNc2nn(CCC)c3c2sc2nc(C)cc(C)c23)cc1
InChIInChI=1S/C22H26N4OS2/c1-6-11-26-19-18-14(2)12-15(3)24-22(18)28-20(19)21(25-26)23-13-16-7-9-17(10-8-16)29(4,5)27/h7-10,12H,4,6,11,13H2,1-3,5H3,(H,23,25)
InChIKeyOICKQYHCIJRIOL-UHFFFAOYSA-N
XLogP4.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 161463520) is 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is C=S(C)(=O)c1ccc(CNc2nn(CCC)c3c2sc2nc(C)cc(C)c23)cc1.
What is the InChIKey of 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is OICKQYHCIJRIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-6-11-26-19-18-14(2)12-15(3)24-22(18)28-20(19)21(25-26)23-13-16-7-9-17(10-8-16)29(4,5)27/h7-10,12H,4,6,11,13H2,1-3,5H3,(H,23,25).
What are the key properties of 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 426.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dimethyl-N-[[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-3-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 161463520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).