4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide

C13H17F3N2OS — CID 63964007

IUPAC4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide
SMILESCNc1ccc(C(=O)NCCCSC)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-17-11-5-4-9(8-10(11)13(14,15)16)12(19)18-6-3-7-20-2/h4-5,8,17H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyKMWMBKZHVBUWMC-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.23
Rot. Bonds6

About 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide

4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide (PubChem CID 63964007) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide
PubChem CID63964007
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide
SMILESCNc1ccc(C(=O)NCCCSC)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-17-11-5-4-9(8-10(11)13(14,15)16)12(19)18-6-3-7-20-2/h4-5,8,17H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyKMWMBKZHVBUWMC-UHFFFAOYSA-N
XLogP3.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(methylamino)-3-(trifluoromethyl)benzamide
CID 62171664
4-(methylamino)-N-(2-propan-2-yloxyethyl)-3-(trifluoromethyl)benzamide
CID 104765588
4-hydrazinyl-N-pentyl-3-(trifluoromethyl)benzamide
CID 62234841
4-(ethylamino)-N-pentyl-3-(trifluoromethyl)benzamide
CID 62186743
4-(ethylamino)-N-propyl-3-(trifluoromethyl)benzamide
CID 62171618
4-(methylamino)-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 62165965
4-(methylamino)-N-(4-methylsulfanylbutyl)benzamide
CID 113488238
4-bromo-N-(3-methylsulfanylpropyl)benzamide
CID 63959814
4-amino-N-(3-methylsulfanylpropyl)benzamide
CID 63981762
4-(2-benzamidoethylamino)-N-methyl-3-(trifluoromethyl)benzamide
CID 166428252
3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 103957170
4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide
CID 115635798

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide (CID 63964007) is 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide is CNc1ccc(C(=O)NCCCSC)cc1C(F)(F)F.
What is the InChIKey of 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide?
The InChIKey is KMWMBKZHVBUWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-17-11-5-4-9(8-10(11)13(14,15)16)12(19)18-6-3-7-20-2/h4-5,8,17H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide?
4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide has a molecular weight of 306.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 63964007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).