4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide

C19H17N5OS — CID 139225782

IUPAC4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide
SMILESCOc1ccc(/C(=N/c2ncnc3c2sc2ncccc23)N(C)C)cc1
InChIInChI=1S/C19H17N5OS/c1-24(2)18(12-6-8-13(25-3)9-7-12)23-17-16-15(21-11-22-17)14-5-4-10-20-19(14)26-16/h4-11H,1-3H3/b23-18-
InChIKeyWWRPMOUHUANECU-NKFKGCMQSA-N
MW363.45 g/mol
LogP3.89
Rot. Bonds3

About 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide

4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide (PubChem CID 139225782) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide
PubChem CID139225782
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide
SMILESCOc1ccc(/C(=N/c2ncnc3c2sc2ncccc23)N(C)C)cc1
InChIInChI=1S/C19H17N5OS/c1-24(2)18(12-6-8-13(25-3)9-7-12)23-17-16-15(21-11-22-17)14-5-4-10-20-19(14)26-16/h4-11H,1-3H3/b23-18-
InChIKeyWWRPMOUHUANECU-NKFKGCMQSA-N
XLogP3.89
TPSA63.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide?
The IUPAC name of 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide (CID 139225782) is 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide.
What is the SMILES notation for 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide?
The canonical SMILES for 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide is COc1ccc(/C(=N/c2ncnc3c2sc2ncccc23)N(C)C)cc1.
What is the InChIKey of 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide?
The InChIKey is WWRPMOUHUANECU-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-24(2)18(12-6-8-13(25-3)9-7-12)23-17-16-15(21-11-22-17)14-5-4-10-20-19(14)26-16/h4-11H,1-3H3/b23-18-.
What are the key properties of 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide?
4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide has a molecular weight of 363.45 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,N-dimethyl-N'-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)benzenecarboximidamide is sourced from PubChem (CID 139225782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).