N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide

C12H15FN2OS — CID 82103974

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(CCC(N)=S)Cc1ccc(F)cc1
InChIInChI=1S/C12H15FN2OS/c1-9(16)15(7-6-12(14)17)8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H2,14,17)
InChIKeyNWUBDVMCOXPRLS-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.85
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide

N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 82103974) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID82103974
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(CCC(N)=S)Cc1ccc(F)cc1
InChIInChI=1S/C12H15FN2OS/c1-9(16)15(7-6-12(14)17)8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H2,14,17)
InChIKeyNWUBDVMCOXPRLS-UHFFFAOYSA-N
XLogP1.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.85
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-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide
CID 22660909
N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 82104174
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(4-ethylphenyl)propanamide
CID 113119327
3-[acetyl(benzyl)amino]-N-(4-fluorophenyl)propanamide
CID 113118291
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 113119361
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(4-fluorophenyl)propanamide
CID 113119958
N-[(4-fluorophenyl)methyl]-N-(2-phenoxyethyl)acetamide
CID 22660942
N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide
CID 82103833
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methylphenyl)methyl]propanamide
CID 113119260
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-fluorophenyl)propanamide
CID 113122095
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113119269
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(2-ethoxyphenyl)propanamide
CID 113119354

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide (CID 82103974) is N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide is CC(=O)N(CCC(N)=S)Cc1ccc(F)cc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is NWUBDVMCOXPRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-9(16)15(7-6-12(14)17)8-10-2-4-11(13)5-3-10/h2-5H,6-8H2,1H3,(H2,14,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide?
N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 254.33 g/mol, XLogP of 1.85, 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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 82103974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).