1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine

C14H32N4S2 — CID 19044943

IUPAC1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine
SMILESCC(N)N1CCNCC(C)(C)SSC(C)(C)CNCC1
InChIInChI=1S/C14H32N4S2/c1-12(15)18-8-6-16-10-13(2,3)19-20-14(4,5)11-17-7-9-18/h12,16-17H,6-11,15H2,1-5H3
InChIKeyTYIASAWPEFEGPF-UHFFFAOYSA-N
MW320.57 g/mol
LogP1.72
Rot. Bonds1

About 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine

1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine (PubChem CID 19044943) has the molecular formula C14H32N4S2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine.

Molecular Properties

Compound Name1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine
PubChem CID19044943
Molecular FormulaC14H32N4S2
Molecular Weight320.57 g/mol
Exact Mass320.21
IUPAC Name1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine
SMILESCC(N)N1CCNCC(C)(C)SSC(C)(C)CNCC1
InChIInChI=1S/C14H32N4S2/c1-12(15)18-8-6-16-10-13(2,3)19-20-14(4,5)11-17-7-9-18/h12,16-17H,6-11,15H2,1-5H3
InChIKeyTYIASAWPEFEGPF-UHFFFAOYSA-N
XLogP1.72
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine 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-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine?
The IUPAC name of 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine (CID 19044943) is 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine.
What is the SMILES notation for 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine?
The canonical SMILES for 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine is CC(N)N1CCNCC(C)(C)SSC(C)(C)CNCC1.
What is the InChIKey of 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine?
The InChIKey is TYIASAWPEFEGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4S2/c1-12(15)18-8-6-16-10-13(2,3)19-20-14(4,5)11-17-7-9-18/h12,16-17H,6-11,15H2,1-5H3.
What are the key properties of 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine?
1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine has a molecular weight of 320.57 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,13,13-tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine is sourced from PubChem (CID 19044943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).