2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid

C13H18ClFN2O2S — CID 170305821

IUPAC2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid
SMILESCSCCN(CCNC(=O)O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O2S/c1-20-8-7-17(6-5-16-13(18)19)9-10-3-2-4-11(14)12(10)15/h2-4,16H,5-9H2,1H3,(H,18,19)
InChIKeyMGVHUOGUVOJSFR-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.91
Rot. Bonds8

About 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid

2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid (PubChem CID 170305821) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid
PubChem CID170305821
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid
SMILESCSCCN(CCNC(=O)O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O2S/c1-20-8-7-17(6-5-16-13(18)19)9-10-3-2-4-11(14)12(10)15/h2-4,16H,5-9H2,1H3,(H,18,19)
InChIKeyMGVHUOGUVOJSFR-UHFFFAOYSA-N
XLogP2.91
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid 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-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid (CID 170305821) is 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid is CSCCN(CCNC(=O)O)Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid?
The InChIKey is MGVHUOGUVOJSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c1-20-8-7-17(6-5-16-13(18)19)9-10-3-2-4-11(14)12(10)15/h2-4,16H,5-9H2,1H3,(H,18,19).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid?
2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid has a molecular weight of 320.82 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl-(2-methylsulfanylethyl)amino]ethylcarbamic acid is sourced from PubChem (CID 170305821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).