N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide

C14H18BrFN2OS — CID 107951193

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC(N)=S)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H18BrFN2OS/c1-9(2)8-18(6-5-13(17)20)14(19)10-3-4-12(16)11(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H2,17,20)
InChIKeyUYCOXRSIYXRUAX-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.36
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide

N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 107951193) has the molecular formula C14H18BrFN2OS and a molecular weight of 361.28 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide
PubChem CID107951193
Molecular FormulaC14H18BrFN2OS
Molecular Weight361.28 g/mol
Exact Mass360.03
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CCC(N)=S)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H18BrFN2OS/c1-9(2)8-18(6-5-13(17)20)14(19)10-3-4-12(16)11(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H2,17,20)
InChIKeyUYCOXRSIYXRUAX-UHFFFAOYSA-N
XLogP3.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide (CID 107951193) is N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide is CC(C)CN(CCC(N)=S)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide?
The InChIKey is UYCOXRSIYXRUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2OS/c1-9(2)8-18(6-5-13(17)20)14(19)10-3-4-12(16)11(15)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H2,17,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide?
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 361.28 g/mol, XLogP of 3.36, 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)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 107951193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).