N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide

C13H16ClFN2OS — CID 54987662

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFN2OS/c1-3-17(7-8(2)12(16)19)13(18)11-9(14)5-4-6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H2,16,19)
InChIKeyGIBAPVVEDQBNBC-UHFFFAOYSA-N
MW302.80 g/mol
LogP2.86
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide (PubChem CID 54987662) has the molecular formula C13H16ClFN2OS and a molecular weight of 302.80 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
PubChem CID54987662
Molecular FormulaC13H16ClFN2OS
Molecular Weight302.80 g/mol
Exact Mass302.07
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
SMILESCCN(CC(C)C(N)=S)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFN2OS/c1-3-17(7-8(2)12(16)19)13(18)11-9(14)5-4-6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H2,16,19)
InChIKeyGIBAPVVEDQBNBC-UHFFFAOYSA-N
XLogP2.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide (CID 54987662) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide is CCN(CC(C)C(N)=S)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide?
The InChIKey is GIBAPVVEDQBNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2OS/c1-3-17(7-8(2)12(16)19)13(18)11-9(14)5-4-6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H2,16,19).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide has a molecular weight of 302.80 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide is sourced from PubChem (CID 54987662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).