N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide

C12H23N3O2S — CID 82104258

IUPACN-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide
SMILESCCCC(=O)N(CCCNC(C)=O)CCC(N)=S
InChIInChI=1S/C12H23N3O2S/c1-3-5-12(17)15(9-6-11(13)18)8-4-7-14-10(2)16/h3-9H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyIANBVSMELLDYFX-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.82
Rot. Bonds9

About N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide

N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide (PubChem CID 82104258) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide
PubChem CID82104258
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide
SMILESCCCC(=O)N(CCCNC(C)=O)CCC(N)=S
InChIInChI=1S/C12H23N3O2S/c1-3-5-12(17)15(9-6-11(13)18)8-4-7-14-10(2)16/h3-9H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyIANBVSMELLDYFX-UHFFFAOYSA-N
XLogP0.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)cyclopropanecarboxamide
CID 82104263
N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)butanamide
CID 82104231
N-(3-amino-3-sulfanylidenepropyl)-N-hexylacetamide
CID 82103796
N-(3-amino-3-sulfanylidenepropyl)-N-(3-methoxypropyl)propanamide
CID 82103541
N-(2-acetamidoethyl)-N-butylpropanamide
CID 170264353
acetamide;N,N-bis[2-(butylamino)-2-oxoethyl]butanamide
CID 143730813
6-[butanoyl(2-carboxyethyl)amino]hexanoic acid
CID 82323403
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N-[4-[butanoyl(5-oxooctyl)amino]butyl]butanamide
CID 159869240
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide?
The IUPAC name of N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide (CID 82104258) is N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide.
What is the SMILES notation for N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide?
The canonical SMILES for N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide is CCCC(=O)N(CCCNC(C)=O)CCC(N)=S.
What is the InChIKey of N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide?
The InChIKey is IANBVSMELLDYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-3-5-12(17)15(9-6-11(13)18)8-4-7-14-10(2)16/h3-9H2,1-2H3,(H2,13,18)(H,14,16).
What are the key properties of N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide?
N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide has a molecular weight of 273.40 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-N-(3-amino-3-sulfanylidenepropyl)butanamide is sourced from PubChem (CID 82104258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).