3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide

C13H18Cl2N2OS — CID 66224538

IUPAC3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
SMILESCC(CN)CSCCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-9(7-16)8-19-5-4-13(18)17-12-6-10(14)2-3-11(12)15/h2-3,6,9H,4-5,7-8,16H2,1H3,(H,17,18)
InChIKeyHISKCGUUVBEKBN-UHFFFAOYSA-N
MW321.27 g/mol
LogP3.65
Rot. Bonds7

About 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide

3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide (PubChem CID 66224538) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
PubChem CID66224538
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC Name3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
SMILESCC(CN)CSCCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-9(7-16)8-19-5-4-13(18)17-12-6-10(14)2-3-11(12)15/h2-3,6,9H,4-5,7-8,16H2,1H3,(H,17,18)
InChIKeyHISKCGUUVBEKBN-UHFFFAOYSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(2,5-dichlorophenyl)hexanamide
CID 24694210
2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid
CID 60920432
2-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354260
2-(1-aminopropan-2-ylsulfanyl)-N-(2,5-dichlorophenyl)acetamide
CID 66220583
5-amino-N-(2,4-dichlorophenyl)-4-methylpentanamide
CID 82683232
N-(2-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107749008
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
3-[2-aminoethyl(methyl)amino]-N-(2,5-dichlorophenyl)propanamide
CID 55103947
N-(2,5-dichlorophenyl)-3-hydroxypropanamide
CID 43558723
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 66224940
N-(2,5-dichlorophenyl)-3-(2-methylpropylamino)propanamide
CID 109012904

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide?
The IUPAC name of 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide (CID 66224538) is 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide.
What is the SMILES notation for 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide?
The canonical SMILES for 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide is CC(CN)CSCCC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide?
The InChIKey is HISKCGUUVBEKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-9(7-16)8-19-5-4-13(18)17-12-6-10(14)2-3-11(12)15/h2-3,6,9H,4-5,7-8,16H2,1H3,(H,17,18).
What are the key properties of 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide?
3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide has a molecular weight of 321.27 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylpropyl)sulfanyl-N-(2,5-dichlorophenyl)propanamide is sourced from PubChem (CID 66224538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).