N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide

C13H13F3N2OS — CID 82103866

IUPACN-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CCC(N)=S)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3N2OS/c1-2-6-18(7-5-10(17)20)13(19)8-3-4-9(14)12(16)11(8)15/h2-4H,1,5-7H2,(H2,17,20)
InChIKeyZMIVZZJKIOUNKX-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.41
Rot. Bonds6

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

N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide (PubChem CID 82103866) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide
PubChem CID82103866
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide
SMILESC=CCN(CCC(N)=S)C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3N2OS/c1-2-6-18(7-5-10(17)20)13(19)8-3-4-9(14)12(16)11(8)15/h2-4H,1,5-7H2,(H2,17,20)
InChIKeyZMIVZZJKIOUNKX-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-4-fluoro-N-prop-2-enylbenzamide
CID 82103833
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-N-prop-2-enylbenzamide
CID 82103848
N-(3-amino-3-sulfanylidenepropyl)-4-methyl-N-prop-2-enylbenzamide
CID 82103830
2,3,4,5-tetrafluoro-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 115775854
N-(3-amino-3-sulfanylidenepropyl)-3-(4-methylphenyl)-N-prop-2-enylpropanamide
CID 82103858
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2,6-difluoro-3-methylbenzamide
CID 82815244
2,3-difluoro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 105380282
N-(3-amino-3-sulfanylidenepropyl)-2,4-difluoro-N-(2-methoxyethyl)benzamide
CID 63287156
N-(3-amino-3-sulfanylidenepropyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 63287621
2,3,4-trifluoro-N-heptyl-N-octylbenzamide
CID 533120
N-(3-amino-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-(2-methoxyethyl)benzamide
CID 107676080
N-(2-amino-2-oxoethyl)-2,3,4-trifluoro-N-methylbenzamide
CID 82086017

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide (CID 82103866) is N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide is C=CCN(CCC(N)=S)C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide?
The InChIKey is ZMIVZZJKIOUNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-2-6-18(7-5-10(17)20)13(19)8-3-4-9(14)12(16)11(8)15/h2-4H,1,5-7H2,(H2,17,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-2,3,4-trifluoro-N-prop-2-enylbenzamide has a molecular weight of 302.32 g/mol, XLogP of 2.41, 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)-2,3,4-trifluoro-N-prop-2-enylbenzamide is sourced from PubChem (CID 82103866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).