N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide

C11H11F3N2OS — CID 63186023

IUPACN-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide
SMILESCN(CCC(N)=S)C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11F3N2OS/c1-16(3-2-9(15)18)11(17)6-4-7(12)10(14)8(13)5-6/h4-5H,2-3H2,1H3,(H2,15,18)
InChIKeyKEZDRLFJGQUGTC-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.85
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide (PubChem CID 63186023) has the molecular formula C11H11F3N2OS and a molecular weight of 276.28 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide
PubChem CID63186023
Molecular FormulaC11H11F3N2OS
Molecular Weight276.28 g/mol
Exact Mass276.05
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide
SMILESCN(CCC(N)=S)C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11F3N2OS/c1-16(3-2-9(15)18)11(17)6-4-7(12)10(14)8(13)5-6/h4-5H,2-3H2,1H3,(H2,15,18)
InChIKeyKEZDRLFJGQUGTC-UHFFFAOYSA-N
XLogP1.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-3,4,5-trifluoro-N-methylbenzamide
CID 63693984
N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide
CID 79694120
N-[2-(dimethylamino)-2-oxoethyl]-3,4,5-trifluoro-N-methylbenzamide
CID 63188388
N-(3-amino-3-sulfanylidenepropyl)-N,1-dimethyl-2-oxopyridine-4-carboxamide
CID 114039702
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265606
3-amino-5-fluoro-N-(2-hydroxyethyl)-N,4-dimethylbenzamide
CID 60862359
N-[(4-aminophenyl)methyl]-3,4,5-trifluoro-N-methylbenzamide
CID 63183664
4-amino-3-fluoro-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913755
3,4,5-trifluoro-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 63188707
N-(3-aminopropyl)-N-ethyl-3,4,5-trifluorobenzamide
CID 63183829
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045
N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
CID 107961668

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide (CID 63186023) is N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide is CN(CCC(N)=S)C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide?
The InChIKey is KEZDRLFJGQUGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2OS/c1-16(3-2-9(15)18)11(17)6-4-7(12)10(14)8(13)5-6/h4-5H,2-3H2,1H3,(H2,15,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide has a molecular weight of 276.28 g/mol, XLogP of 1.85, 4 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)-3,4,5-trifluoro-N-methylbenzamide is sourced from PubChem (CID 63186023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).