2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile

C13H16N2OS2 — CID 113489411

IUPAC2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC2CSCCS2)c1
InChIInChI=1S/C13H16N2OS2/c1-16-11-3-2-10(7-14)13(6-11)15-8-12-9-17-4-5-18-12/h2-3,6,12,15H,4-5,8-9H2,1H3
InChIKeyCARMZOFJJBQFQJ-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.83
Rot. Bonds4

About 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile

2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile (PubChem CID 113489411) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile
PubChem CID113489411
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC2CSCCS2)c1
InChIInChI=1S/C13H16N2OS2/c1-16-11-3-2-10(7-14)13(6-11)15-8-12-9-17-4-5-18-12/h2-3,6,12,15H,4-5,8-9H2,1H3
InChIKeyCARMZOFJJBQFQJ-UHFFFAOYSA-N
XLogP2.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile 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 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile?
The IUPAC name of 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile (CID 113489411) is 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile?
The canonical SMILES for 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile is COc1ccc(C#N)c(NCC2CSCCS2)c1.
What is the InChIKey of 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile?
The InChIKey is CARMZOFJJBQFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-16-11-3-2-10(7-14)13(6-11)15-8-12-9-17-4-5-18-12/h2-3,6,12,15H,4-5,8-9H2,1H3.
What are the key properties of 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile?
2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile has a molecular weight of 280.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-ylmethylamino)-4-methoxybenzonitrile is sourced from PubChem (CID 113489411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).