N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide

C12H15FN2OS — CID 63210296

IUPACN-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCCCC(N)=S)ccc1F
InChIInChI=1S/C12H15FN2OS/c1-8-7-9(4-5-10(8)13)12(16)15-6-2-3-11(14)17/h4-5,7H,2-3,6H2,1H3,(H2,14,17)(H,15,16)
InChIKeyCBRJTBWZQFSYGN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.93
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide

N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide (PubChem CID 63210296) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
PubChem CID63210296
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NCCCC(N)=S)ccc1F
InChIInChI=1S/C12H15FN2OS/c1-8-7-9(4-5-10(8)13)12(16)15-6-2-3-11(14)17/h4-5,7H,2-3,6H2,1H3,(H2,14,17)(H,15,16)
InChIKeyCBRJTBWZQFSYGN-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
N-(2-amino-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
CID 63210073
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-methylbenzamide
CID 78995301
N-(4-amino-4-sulfanylidenebutyl)-4-chloro-3-fluorobenzamide
CID 114024478
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
CID 106845201
4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide
CID 115635798
N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
CID 107728397
4-fluoro-3-methyl-N-(6-methylsulfanylhexyl)benzamide
CID 113412198
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide (CID 63210296) is N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NCCCC(N)=S)ccc1F.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide?
The InChIKey is CBRJTBWZQFSYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-8-7-9(4-5-10(8)13)12(16)15-6-2-3-11(14)17/h4-5,7H,2-3,6H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide?
N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide has a molecular weight of 254.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutyl)-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 63210296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).