N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine

C23H19NS4 — CID 102449739

IUPACN-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine
SMILESCN(CC1=CSC(=C2SC=CS2)S1)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H19NS4/c1-24(13-18-15-27-23(28-18)22-25-10-11-26-22)14-21-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)21/h2-12,15H,13-14H2,1H3
InChIKeyQYNKRHCKNVFOGR-UHFFFAOYSA-N
MW437.68 g/mol
LogP7.82
Rot. Bonds4

About N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine

N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine (PubChem CID 102449739) has the molecular formula C23H19NS4 and a molecular weight of 437.68 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine
PubChem CID102449739
Molecular FormulaC23H19NS4
Molecular Weight437.68 g/mol
Exact Mass437.04
IUPAC NameN-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine
SMILESCN(CC1=CSC(=C2SC=CS2)S1)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H19NS4/c1-24(13-18-15-27-23(28-18)22-25-10-11-26-22)14-21-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)21/h2-12,15H,13-14H2,1H3
InChIKeyQYNKRHCKNVFOGR-UHFFFAOYSA-N
XLogP7.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.68
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine 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 N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine?
The IUPAC name of N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine (CID 102449739) is N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine?
The canonical SMILES for N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine is CN(CC1=CSC(=C2SC=CS2)S1)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine?
The InChIKey is QYNKRHCKNVFOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NS4/c1-24(13-18-15-27-23(28-18)22-25-10-11-26-22)14-21-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)21/h2-12,15H,13-14H2,1H3.
What are the key properties of N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine?
N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine has a molecular weight of 437.68 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-1-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 102449739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).