N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide

C11H12ClFN2OS — CID 81454050

IUPACN-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide
SMILESCCN(CC(N)=S)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFN2OS/c1-2-15(6-9(14)17)11(16)7-4-3-5-8(13)10(7)12/h3-5H,2,6H2,1H3,(H2,14,17)
InChIKeyBUSPBQZHFJOLFK-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.23
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide

N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide (PubChem CID 81454050) has the molecular formula C11H12ClFN2OS and a molecular weight of 274.75 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide
PubChem CID81454050
Molecular FormulaC11H12ClFN2OS
Molecular Weight274.75 g/mol
Exact Mass274.03
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide
SMILESCCN(CC(N)=S)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C11H12ClFN2OS/c1-2-15(6-9(14)17)11(16)7-4-3-5-8(13)10(7)12/h3-5H,2,6H2,1H3,(H2,14,17)
InChIKeyBUSPBQZHFJOLFK-UHFFFAOYSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 81453961
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-chloro-N-ethyl-3-fluorobenzamide
CID 81462148
N-(2-amino-2-oxoethyl)-N-ethyl-2,3-difluorobenzamide
CID 103101747
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
CID 82875675
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63049826
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037
2-[(2,3-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901309
N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide
CID 107096826
2-[ethyl-(3-fluoro-2-methylbenzoyl)amino]acetic acid
CID 122107483
2-chloro-N-ethyl-3-fluoro-N-(piperidin-3-ylmethyl)benzamide
CID 106629488
2-chloro-N-ethyl-3-fluoro-N-(piperidin-2-ylmethyl)benzamide
CID 106626140
2-[(3-chloro-2-fluorobenzoyl)-ethylamino]acetic acid
CID 81267588

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide (CID 81454050) is N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide is CCN(CC(N)=S)C(=O)c1cccc(F)c1Cl.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide?
The InChIKey is BUSPBQZHFJOLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2OS/c1-2-15(6-9(14)17)11(16)7-4-3-5-8(13)10(7)12/h3-5H,2,6H2,1H3,(H2,14,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide?
N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide has a molecular weight of 274.75 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide is sourced from PubChem (CID 81454050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).