2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide

C12H25N3O2S — CID 54998249

IUPAC2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)CN(CCC(N)=S)C(C)C
InChIInChI=1S/C12H25N3O2S/c1-9(2)15(6-5-11(13)18)7-12(16)14-10(3)8-17-4/h9-10H,5-8H2,1-4H3,(H2,13,18)(H,14,16)
InChIKeyTVLJYCMGGUYDNN-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.52
Rot. Bonds9

About 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide

2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 54998249) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID54998249
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)CN(CCC(N)=S)C(C)C
InChIInChI=1S/C12H25N3O2S/c1-9(2)15(6-5-11(13)18)7-12(16)14-10(3)8-17-4/h9-10H,5-8H2,1-4H3,(H2,13,18)(H,14,16)
InChIKeyTVLJYCMGGUYDNN-UHFFFAOYSA-N
XLogP0.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835046
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide
CID 54998440
2-[2-aminoethyl(pentan-3-yl)amino]-N-(1-methoxypropan-2-yl)acetamide
CID 63764416
methyl 3-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-methylamino]propanoate
CID 62011672
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide
CID 54997818
2-[2-hydroxyethyl(methyl)amino]-N-(1-methoxypropan-2-yl)acetamide
CID 60683894
2-[(2-amino-3-methoxypropyl)-methylamino]-N-(1-methoxypropan-2-yl)acetamide
CID 63760493
2-[2-methoxyethyl(propan-2-yl)amino]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 82951079
2-[3-(aminomethyl)pentan-3-yl-methylamino]-N-(1-methoxypropan-2-yl)acetamide
CID 62010198
3-[cyclopropyl-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]amino]propanoic acid
CID 54925563
2-[ethyl(3-hydroxypropyl)amino]-N-(1-methoxypropan-2-yl)acetamide
CID 115666206
3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
CID 54996516

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide (CID 54998249) is 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)CN(CCC(N)=S)C(C)C.
What is the InChIKey of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is TVLJYCMGGUYDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-9(2)15(6-5-11(13)18)7-12(16)14-10(3)8-17-4/h9-10H,5-8H2,1-4H3,(H2,13,18)(H,14,16).
What are the key properties of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide?
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 275.42 g/mol, XLogP of 0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 54998249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).