N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide

C14H28N2OS — CID 82104235

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide
SMILESCCC(CC)C(=O)N(CCC(N)=S)CCC(C)C
InChIInChI=1S/C14H28N2OS/c1-5-12(6-2)14(17)16(9-7-11(3)4)10-8-13(15)18/h11-12H,5-10H2,1-4H3,(H2,15,18)
InChIKeyORLJLZGUUYGKNT-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.97
Rot. Bonds9

About N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide

N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide (PubChem CID 82104235) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide
PubChem CID82104235
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide
SMILESCCC(CC)C(=O)N(CCC(N)=S)CCC(C)C
InChIInChI=1S/C14H28N2OS/c1-5-12(6-2)14(17)16(9-7-11(3)4)10-8-13(15)18/h11-12H,5-10H2,1-4H3,(H2,15,18)
InChIKeyORLJLZGUUYGKNT-UHFFFAOYSA-N
XLogP2.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)butanamide
CID 82104231
N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide
CID 82104252
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104519364
(2S)-2-amino-N,N-bis(3-methylbutyl)propanamide
CID 61147605
N-(3-amino-3-sulfanylidenepropyl)-2-cyclopropyl-N-(2-methylpropyl)propanamide
CID 83154407
N-(3-amino-3-sulfanylidenepropyl)-N-(3-ethoxypropyl)-2-methylpropanamide
CID 82104101
N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide
CID 107869864
2-chloro-N,N-bis(3-methylbutyl)propanamide
CID 60718201
N,N-bis(2-chloroethyl)-2-ethylbutanamide
CID 79018634
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide
CID 79151836
N-(2-aminoethyl)-2-ethyl-N-propylbutanamide
CID 61349350
3-[cyclopropyl(2-methylbutyl)amino]propanethioamide
CID 62104556

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide (CID 82104235) is N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide is CCC(CC)C(=O)N(CCC(N)=S)CCC(C)C.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide?
The InChIKey is ORLJLZGUUYGKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-5-12(6-2)14(17)16(9-7-11(3)4)10-8-13(15)18/h11-12H,5-10H2,1-4H3,(H2,15,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide?
N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide has a molecular weight of 272.46 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-ethyl-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 82104235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).