N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide

C13H16F2N2OS — CID 82815244

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide
SMILESCCN(CCC(N)=S)C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H16F2N2OS/c1-3-17(7-6-10(16)19)13(18)11-9(14)5-4-8(2)12(11)15/h4-5H,3,6-7H2,1-2H3,(H2,16,19)
InChIKeyNOVMQPWNJSFDLY-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.41
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide (PubChem CID 82815244) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide
PubChem CID82815244
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide
SMILESCCN(CCC(N)=S)C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H16F2N2OS/c1-3-17(7-6-10(16)19)13(18)11-9(14)5-4-8(2)12(11)15/h4-5H,3,6-7H2,1-2H3,(H2,16,19)
InChIKeyNOVMQPWNJSFDLY-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.41
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)-N-ethyl-2,6-dimethylbenzamide
CID 114026066
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
CID 82814886
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-5-fluoro-2-hydroxybenzamide
CID 113281569
N-(3-amino-3-sulfanylidenepropyl)-5-chloro-N-ethyl-2-hydroxybenzamide
CID 54988318
N-(3-amino-3-sulfanylidenepropyl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 63287615
3-amino-N-ethyl-2,6-difluoro-N-propylbenzamide
CID 79773079
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide
CID 55131775
N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 82104174
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-6-methoxy-N-(2-methoxyethyl)benzamide
CID 65433055
N-(1-aminopropan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
CID 113426493
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63049826
N-(3-amino-3-sulfanylidenepropyl)-N-butyl-4-chlorobenzamide
CID 82103676

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide (CID 82815244) is N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide is CCN(CCC(N)=S)C(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide?
The InChIKey is NOVMQPWNJSFDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c1-3-17(7-6-10(16)19)13(18)11-9(14)5-4-8(2)12(11)15/h4-5H,3,6-7H2,1-2H3,(H2,16,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide has a molecular weight of 286.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 82815244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).