N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide

C13H17FN2O2S — CID 55131775

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide
SMILESCCN(CCC(N)=S)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-3-16(7-6-12(15)19)13(17)9-4-5-11(18-2)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3,(H2,15,19)
InChIKeyXRAXUUJGZHJPAE-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.97
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide

N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide (PubChem CID 55131775) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide
PubChem CID55131775
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide
SMILESCCN(CCC(N)=S)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-3-16(7-6-12(15)19)13(17)9-4-5-11(18-2)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3,(H2,15,19)
InChIKeyXRAXUUJGZHJPAE-UHFFFAOYSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
CID 54898966
3-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 86906434
N-(3-aminopropyl)-N-ethyl-3,4-dimethoxybenzamide
CID 43319202
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-methoxy-N-(2-methoxyethyl)benzamide
CID 63287221
N,N-diethyl-2-(3-fluoro-4-methoxyphenyl)-2-oxoacetamide
CID 94270213
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,3-dihydro-1H-indene-5-carboxamide
CID 54988367
3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide
CID 78970638
3-bromo-N-ethyl-4-methoxy-N-propylbenzamide
CID 60738275
N-(3-aminopropyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 55130619
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-6-methoxy-N-(2-methoxyethyl)benzamide
CID 65433055
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide
CID 82815244
3-amino-N,N-diethyl-4-methoxybenzamide
CID 16770695

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide (CID 55131775) is N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide is CCN(CCC(N)=S)C(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide?
The InChIKey is XRAXUUJGZHJPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-3-16(7-6-12(15)19)13(17)9-4-5-11(18-2)10(14)8-9/h4-5,8H,3,6-7H2,1-2H3,(H2,15,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide?
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide has a molecular weight of 284.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 55131775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).