N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide

C12H13F3N2OS — CID 65098970

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1c(F)cc(F)cc1F)C(N)=S
InChIInChI=1S/C12H13F3N2OS/c1-6(11(16)19)5-17(2)12(18)10-8(14)3-7(13)4-9(10)15/h3-4,6H,5H2,1-2H3,(H2,16,19)
InChIKeyONNAHAWSMPBQSR-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.10
Rot. Bonds4

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide (PubChem CID 65098970) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide
PubChem CID65098970
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1c(F)cc(F)cc1F)C(N)=S
InChIInChI=1S/C12H13F3N2OS/c1-6(11(16)19)5-17(2)12(18)10-8(14)3-7(13)4-9(10)15/h3-4,6H,5H2,1-2H3,(H2,16,19)
InChIKeyONNAHAWSMPBQSR-UHFFFAOYSA-N
XLogP2.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.10
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-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 65098968
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide
CID 107676000
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 54992211
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide
CID 106753000
4-bromo-2,6-difluoro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103747220
2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
CID 119228036
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 77056008
N-(2-amino-2-hydroxyiminoethyl)-2,4,6-trifluoro-N-propan-2-ylbenzamide
CID 77056038
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,4-dimethylthiophene-3-carboxamide
CID 79802021
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide
CID 54991962
N-(2-cyanoethyl)-2,4,6-trifluoro-N-methylbenzamide
CID 65098629

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide (CID 65098970) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide is CC(CN(C)C(=O)c1c(F)cc(F)cc1F)C(N)=S.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide?
The InChIKey is ONNAHAWSMPBQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-6(11(16)19)5-17(2)12(18)10-8(14)3-7(13)4-9(10)15/h3-4,6H,5H2,1-2H3,(H2,16,19).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide has a molecular weight of 290.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide is sourced from PubChem (CID 65098970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).