2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide

C12H25N3OS — CID 54997818

IUPAC2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(CCC(N)=S)CC(=O)N(C)C(C)C
InChIInChI=1S/C12H25N3OS/c1-9(2)14(5)12(16)8-15(10(3)4)7-6-11(13)17/h9-10H,6-8H2,1-5H3,(H2,13,17)
InChIKeyWEEOYFJZVBELLL-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.24
Rot. Bonds7

About 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide

2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide (PubChem CID 54997818) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide
PubChem CID54997818
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(CCC(N)=S)CC(=O)N(C)C(C)C
InChIInChI=1S/C12H25N3OS/c1-9(2)14(5)12(16)8-15(10(3)4)7-6-11(13)17/h9-10H,6-8H2,1-5H3,(H2,13,17)
InChIKeyWEEOYFJZVBELLL-UHFFFAOYSA-N
XLogP1.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(propan-2-yl)amino]-N-methyl-N-propan-2-ylacetamide
CID 176579290
3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
CID 54996516
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide
CID 54998249
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide
CID 54998440
3-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986775
N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-yl-2-propan-2-yloxyacetamide
CID 112602687
N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide
CID 107869864
3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(3-aminopropyl)-N-methylpropanamide
CID 54988932
3-[2-methylpentyl(propan-2-yl)amino]propanethioamide
CID 62265710
3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide
CID 115513943
3-amino-N-methyl-N-propan-2-ylpropanamide
CID 16783725
3-[butan-2-yl(ethyl)amino]propanethioamide
CID 43274551

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide (CID 54997818) is 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide is CC(C)N(CCC(N)=S)CC(=O)N(C)C(C)C.
What is the InChIKey of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is WEEOYFJZVBELLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-9(2)14(5)12(16)8-15(10(3)4)7-6-11(13)17/h9-10H,6-8H2,1-5H3,(H2,13,17).
What are the key properties of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide?
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 259.42 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 54997818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).