N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide

C12H15FN2OS — CID 63049826

IUPACN-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide
SMILESCCN(CC(N)=S)C(=O)c1cc(F)ccc1C
InChIInChI=1S/C12H15FN2OS/c1-3-15(7-11(14)17)12(16)10-6-9(13)5-4-8(10)2/h4-6H,3,7H2,1-2H3,(H2,14,17)
InChIKeyMQIVUBGICCXQNV-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.88
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide

N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide (PubChem CID 63049826) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide
PubChem CID63049826
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide
SMILESCCN(CC(N)=S)C(=O)c1cc(F)ccc1C
InChIInChI=1S/C12H15FN2OS/c1-3-15(7-11(14)17)12(16)10-6-9(13)5-4-8(10)2/h4-6H,3,7H2,1-2H3,(H2,14,17)
InChIKeyMQIVUBGICCXQNV-UHFFFAOYSA-N
XLogP1.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.88
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

ethyl 2-[ethyl-(5-fluoro-2-methylbenzoyl)amino]acetate
CID 61073584
N-(2-amino-2-sulfanylideneethyl)-5-fluoro-N,2-dimethylbenzamide
CID 63049825
N-ethyl-5-fluoro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 60706405
N-ethyl-5-fluoro-N-(3-hydroxypropyl)-2-methylbenzamide
CID 113339465
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
CID 113281569
N-ethyl-5-fluoro-2-methyl-N-prop-2-ynylbenzamide
CID 78971177
N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 62611797
N-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63047743
methyl 2-[(5-fluoro-2-methylbenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 63047935
N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide
CID 81454050
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
CID 82875675
N,N-diethyl-2,5-dimethylbenzamide
CID 15621070

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide (CID 63049826) is N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide is CCN(CC(N)=S)C(=O)c1cc(F)ccc1C.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide?
The InChIKey is MQIVUBGICCXQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-3-15(7-11(14)17)12(16)10-6-9(13)5-4-8(10)2/h4-6H,3,7H2,1-2H3,(H2,14,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide?
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide has a molecular weight of 254.33 g/mol, XLogP of 1.88, 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)-N-ethyl-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 63049826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).