1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine

C15H19N5OS — CID 145355489

IUPAC1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine
SMILESC=C/C=N\N(C)Cc1c(C)sc2c1COCc1nnc(C)n1-2
InChIInChI=1S/C15H19N5OS/c1-5-6-16-19(4)7-12-10(2)22-15-13(12)8-21-9-14-18-17-11(3)20(14)15/h5-6H,1,7-9H2,2-4H3/b16-6-
InChIKeyVYKTUXVKAJENPD-SOFYXZRVSA-N
MW317.42 g/mol
LogP2.58
Rot. Bonds4

About 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine

1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine (PubChem CID 145355489) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine.

Molecular Properties

Compound Name1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine
PubChem CID145355489
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine
SMILESC=C/C=N\N(C)Cc1c(C)sc2c1COCc1nnc(C)n1-2
InChIInChI=1S/C15H19N5OS/c1-5-6-16-19(4)7-12-10(2)22-15-13(12)8-21-9-14-18-17-11(3)20(14)15/h5-6H,1,7-9H2,2-4H3/b16-6-
InChIKeyVYKTUXVKAJENPD-SOFYXZRVSA-N
XLogP2.58
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine 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 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine?
The IUPAC name of 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine (CID 145355489) is 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine.
What is the SMILES notation for 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine?
The canonical SMILES for 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine is C=C/C=N\N(C)Cc1c(C)sc2c1COCc1nnc(C)n1-2.
What is the InChIKey of 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine?
The InChIKey is VYKTUXVKAJENPD-SOFYXZRVSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-5-6-16-19(4)7-12-10(2)22-15-13(12)8-21-9-14-18-17-11(3)20(14)15/h5-6H,1,7-9H2,2-4H3/b16-6-.
What are the key properties of 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine?
1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine has a molecular weight of 317.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-5-yl)-N-methyl-N-[(Z)-prop-2-enylideneamino]methanamine is sourced from PubChem (CID 145355489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).