N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide

C13H15FN2OS — CID 82103833

IUPACN-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CCC(N)=S)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2OS/c1-2-8-16(9-7-12(15)18)13(17)10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H2,15,18)
InChIKeyCURZFYUCJSEHDA-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.13
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide (PubChem CID 82103833) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide
PubChem CID82103833
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CCC(N)=S)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2OS/c1-2-8-16(9-7-12(15)18)13(17)10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H2,15,18)
InChIKeyCURZFYUCJSEHDA-UHFFFAOYSA-N
XLogP2.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide 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-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide
CID 82103830
N-(3-amino-3-sulfanylidenepropyl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 82104174
N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide
CID 82103866
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide
CID 82103848
3-[(4-fluorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82324895
N-(3-amino-3-sulfanylidenepropyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 82103974
N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide
CID 82103858
4-(carbamoylamino)-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 115776053
N-(2-hydroxyethyl)-4-iodo-N-prop-2-enylbenzamide
CID 115776140
4-acetyl-N,N-bis(prop-2-enyl)benzamide
CID 67089080
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
N-(3-amino-3-sulfanylidenepropyl)-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 63287434

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide (CID 82103833) is N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide is C=CCN(CCC(N)=S)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide?
The InChIKey is CURZFYUCJSEHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-2-8-16(9-7-12(15)18)13(17)10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H2,15,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide has a molecular weight of 266.34 g/mol, XLogP of 2.13, 6 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)-4-fluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 82103833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).