N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide

C12H14BrClN2OS — CID 107939068

IUPACN-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide
SMILESCC(C)(CNC(=O)c1cc(Cl)cc(Br)c1)C(N)=S
InChIInChI=1S/C12H14BrClN2OS/c1-12(2,11(15)18)6-16-10(17)7-3-8(13)5-9(14)4-7/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyFQFHIDCVSUSTAD-UHFFFAOYSA-N
MW349.68 g/mol
LogP3.14
Rot. Bonds4

About N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide

N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide (PubChem CID 107939068) has the molecular formula C12H14BrClN2OS and a molecular weight of 349.68 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide
PubChem CID107939068
Molecular FormulaC12H14BrClN2OS
Molecular Weight349.68 g/mol
Exact Mass347.97
IUPAC NameN-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide
SMILESCC(C)(CNC(=O)c1cc(Cl)cc(Br)c1)C(N)=S
InChIInChI=1S/C12H14BrClN2OS/c1-12(2,11(15)18)6-16-10(17)7-3-8(13)5-9(14)4-7/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyFQFHIDCVSUSTAD-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.68
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-N-(5-chloro-2,2-dimethylpentyl)benzamide
CID 106144604
ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate
CID 103826754
N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-5-methylfuran-3-carboxamide
CID 114820786
3-bromo-N-(2-bromoethyl)-5-chlorobenzamide
CID 107941216
3,5-dibromo-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 113349822
3-bromo-5-chloro-N-[(2S)-2-hydroxypropyl]benzamide
CID 103884654
N-(4-acetamidobutyl)-3-bromo-5-chlorobenzamide
CID 110609883
3-bromo-5-chloro-N-(2,3-dimethylbutyl)benzamide
CID 107952489
3-bromo-5-chloro-N-(2-methylsulfinylethyl)benzamide
CID 103826990
3-bromo-5-chloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 107940200
3,5-dibromo-N-(2-hydroxy-2-methylbutyl)benzamide
CID 103908910
3-bromo-5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630033

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide?
The IUPAC name of N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide (CID 107939068) is N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide.
What is the SMILES notation for N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide?
The canonical SMILES for N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide is CC(C)(CNC(=O)c1cc(Cl)cc(Br)c1)C(N)=S.
What is the InChIKey of N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide?
The InChIKey is FQFHIDCVSUSTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2OS/c1-12(2,11(15)18)6-16-10(17)7-3-8(13)5-9(14)4-7/h3-5H,6H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide?
N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide has a molecular weight of 349.68 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethyl-3-sulfanylidenepropyl)-3-bromo-5-chlorobenzamide is sourced from PubChem (CID 107939068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).