N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide

C12H12BrF3N2OS — CID 107332817

IUPACN-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
SMILESCN(CCC(N)=S)C(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H12BrF3N2OS/c1-18(5-4-10(17)20)11(19)8-3-2-7(13)6-9(8)12(14,15)16/h2-3,6H,4-5H2,1H3,(H2,17,20)
InChIKeyVNWUNXQJPGNANQ-UHFFFAOYSA-N
MW369.21 g/mol
LogP3.22
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide

N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide (PubChem CID 107332817) has the molecular formula C12H12BrF3N2OS and a molecular weight of 369.21 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
PubChem CID107332817
Molecular FormulaC12H12BrF3N2OS
Molecular Weight369.21 g/mol
Exact Mass367.98
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
SMILESCN(CCC(N)=S)C(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H12BrF3N2OS/c1-18(5-4-10(17)20)11(19)8-3-2-7(13)6-9(8)12(14,15)16/h2-3,6H,4-5H2,1H3,(H2,17,20)
InChIKeyVNWUNXQJPGNANQ-UHFFFAOYSA-N
XLogP3.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 53.22
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-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
CID 43805487
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
N-(2-amino-2-oxoethyl)-4-bromo-N-ethyl-2-(trifluoromethyl)benzamide
CID 103278143
4-bromo-N-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzamide
CID 103924500
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
4-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107332877
N-(2-amino-2-sulfanylideneethyl)-2,4-dibromo-N-methylbenzamide
CID 107938956
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide
CID 107982240
4-bromo-N-(3-bromopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107333532
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
4-bromo-2-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)benzamide
CID 78987855

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide (CID 107332817) is N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide is CN(CCC(N)=S)C(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide?
The InChIKey is VNWUNXQJPGNANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2OS/c1-18(5-4-10(17)20)11(19)8-3-2-7(13)6-9(8)12(14,15)16/h2-3,6H,4-5H2,1H3,(H2,17,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide?
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide has a molecular weight of 369.21 g/mol, XLogP of 3.22, 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)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 107332817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).