3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide

C18H19ClN2OS — CID 84588136

IUPAC3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC2CCSc3c(Cl)cccc32)c1
InChIInChI=1S/C18H19ClN2OS/c1-20-18(22)13-5-2-4-12(10-13)11-21-16-8-9-23-17-14(16)6-3-7-15(17)19/h2-7,10,16,21H,8-9,11H2,1H3,(H,20,22)
InChIKeyUQRXRRGFFHUQRK-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.03
Rot. Bonds4

About 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide

3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide (PubChem CID 84588136) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide
PubChem CID84588136
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC Name3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC2CCSc3c(Cl)cccc32)c1
InChIInChI=1S/C18H19ClN2OS/c1-20-18(22)13-5-2-4-12(10-13)11-21-16-8-9-23-17-14(16)6-3-7-15(17)19/h2-7,10,16,21H,8-9,11H2,1H3,(H,20,22)
InChIKeyUQRXRRGFFHUQRK-UHFFFAOYSA-N
XLogP4.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide 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 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide (CID 84588136) is 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CNC2CCSc3c(Cl)cccc32)c1.
What is the InChIKey of 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide?
The InChIKey is UQRXRRGFFHUQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-20-18(22)13-5-2-4-12(10-13)11-21-16-8-9-23-17-14(16)6-3-7-15(17)19/h2-7,10,16,21H,8-9,11H2,1H3,(H,20,22).
What are the key properties of 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide?
3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide has a molecular weight of 346.88 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 84588136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).