3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide

C11H12BrClN2OS — CID 81270751

IUPAC3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)Nc1cc(Cl)ccc1Br)C(N)=S
InChIInChI=1S/C11H12BrClN2OS/c1-11(2,9(14)17)10(16)15-8-5-6(13)3-4-7(8)12/h3-5H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyFYNFVRVJGACCMN-UHFFFAOYSA-N
MW335.65 g/mol
LogP3.35
Rot. Bonds3

About 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 81270751) has the molecular formula C11H12BrClN2OS and a molecular weight of 335.65 g/mol. Its IUPAC name is 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID81270751
Molecular FormulaC11H12BrClN2OS
Molecular Weight335.65 g/mol
Exact Mass333.95
IUPAC Name3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)Nc1cc(Cl)ccc1Br)C(N)=S
InChIInChI=1S/C11H12BrClN2OS/c1-11(2,9(14)17)10(16)15-8-5-6(13)3-4-7(8)12/h3-5H,1-2H3,(H2,14,17)(H,15,16)
InChIKeyFYNFVRVJGACCMN-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.65
LogP ≤ 53.35
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-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 65435769
N-(2-bromo-5-chlorophenyl)-4-carbamothioylbenzamide
CID 81270417
2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide
CID 113270498
2-amino-N-(2-bromo-5-chlorophenyl)propanamide
CID 81270376
(3Z)-3-amino-N-(2-bromo-5-chlorophenyl)-3-hydroxyimino-2-methylpropanamide
CID 81274652
N-(2-bromo-5-chlorophenyl)-3-methoxy-3-methylbutanamide
CID 103020720
(3Z)-3-amino-N-(2-bromo-5-methylphenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 82767181
3-amino-N-(5-chloro-2-fluorophenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919373
N-(2-bromo-5-chlorophenyl)-2-(4-carbamothioylphenyl)acetamide
CID 81268674
N-(2-bromo-5-chlorophenyl)-2-chloropropanamide
CID 81264583
(2S)-2-amino-N-(2-bromo-5-chlorophenyl)-3-methylbutanamide
CID 81271294
N-(2-bromo-5-chlorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 81271163

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide (CID 81270751) is 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide is CC(C)(C(=O)Nc1cc(Cl)ccc1Br)C(N)=S.
What is the InChIKey of 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is FYNFVRVJGACCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2OS/c1-11(2,9(14)17)10(16)15-8-5-6(13)3-4-7(8)12/h3-5H,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 335.65 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-bromo-5-chlorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 81270751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).