2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide

C12H25N3OS — CID 54992977

IUPAC2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN(CC)CCC(N)=S
InChIInChI=1S/C12H25N3OS/c1-4-10(5-2)14-12(16)9-15(6-3)8-7-11(13)17/h10H,4-9H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyYFYOGBWYLUMFOS-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.29
Rot. Bonds9

About 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide

2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide (PubChem CID 54992977) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide
PubChem CID54992977
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN(CC)CCC(N)=S
InChIInChI=1S/C12H25N3OS/c1-4-10(5-2)14-12(16)9-15(6-3)8-7-11(13)17/h10H,4-9H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyYFYOGBWYLUMFOS-UHFFFAOYSA-N
XLogP1.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide
CID 61450914
2-[3-aminopropyl(propyl)amino]-N-pentan-3-ylacetamide
CID 54957057
2-[[2-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2-oxoethyl]-ethylamino]-N-methylacetamide
CID 54948154
2-[2-cyanopropyl(ethyl)amino]-N-pentan-3-ylacetamide
CID 54979648
2-[2-aminoethyl(methyl)amino]-N-pentan-3-ylacetamide
CID 61486750
2-[2-(dimethylamino)ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetic acid
CID 107426068
methyl 2-[[2-oxo-2-(pentan-3-ylamino)ethyl]-propylamino]acetate
CID 61035559
N-(1-amino-1-sulfanylidenepentan-3-yl)hexanamide
CID 62651450
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide
CID 54998249
2-[3-aminopropyl(ethyl)amino]-N-pentan-2-ylacetamide
CID 61490080
3-[[2-(butan-2-ylamino)-2-oxoethyl]-hexylamino]propanoic acid
CID 82327338
2-[[3-(carbamoylamino)-3-oxopropyl]-ethylamino]acetic acid
CID 61011603

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide (CID 54992977) is 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CN(CC)CCC(N)=S.
What is the InChIKey of 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide?
The InChIKey is YFYOGBWYLUMFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-4-10(5-2)14-12(16)9-15(6-3)8-7-11(13)17/h10H,4-9H2,1-3H3,(H2,13,17)(H,14,16).
What are the key properties of 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide?
2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide has a molecular weight of 259.42 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-sulfanylidenepropyl)-ethylamino]-N-pentan-3-ylacetamide is sourced from PubChem (CID 54992977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).