3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide

C9H7BrCl2N2OS — CID 28993502

IUPAC3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H7BrCl2N2OS/c10-4-1-5(11)9(6(12)2-4)14-8(15)3-7(13)16/h1-2H,3H2,(H2,13,16)(H,14,15)
InChIKeyNDNMSSDCKYMXRW-UHFFFAOYSA-N
MW342.05 g/mol
LogP3.37
Rot. Bonds3

About 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide

3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide (PubChem CID 28993502) has the molecular formula C9H7BrCl2N2OS and a molecular weight of 342.05 g/mol. Its IUPAC name is 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide
PubChem CID28993502
Molecular FormulaC9H7BrCl2N2OS
Molecular Weight342.05 g/mol
Exact Mass339.88
IUPAC Name3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H7BrCl2N2OS/c10-4-1-5(11)9(6(12)2-4)14-8(15)3-7(13)16/h1-2H,3H2,(H2,13,16)(H,14,15)
InChIKeyNDNMSSDCKYMXRW-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 53.37
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

(3Z)-3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-hydroxyiminopropanamide
CID 43155915
3-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65474758
N-(4-bromo-2,6-dichlorophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80740731
N-(4-bromo-2,6-dichlorophenyl)acetamide
CID 12622270
3-amino-N-(2-bromo-3-chlorophenyl)-3-sulfanylidenepropanamide
CID 103479588
3-amino-N-(2-chloro-4-methylphenyl)-3-sulfanylidenepropanamide
CID 28967971
N-(4-bromo-2,6-dichlorophenyl)-2-cyclopentylacetamide
CID 68711978
4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302251
N-(4-bromo-2,6-dichlorophenyl)-3-(tert-butylamino)propanamide
CID 54928480
4-(aminomethyl)-N-(4-bromo-2,6-dichlorophenyl)benzamide
CID 28993465
3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 65491424
3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide
CID 43555865

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide (CID 28993502) is 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide is NC(=S)CC(=O)Nc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide?
The InChIKey is NDNMSSDCKYMXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2N2OS/c10-4-1-5(11)9(6(12)2-4)14-8(15)3-7(13)16/h1-2H,3H2,(H2,13,16)(H,14,15).
What are the key properties of 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide?
3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide has a molecular weight of 342.05 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-bromo-2,6-dichlorophenyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 28993502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).