2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide

C12H23N3O2S — CID 55181499

IUPAC2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide
SMILESCC(CN(C)CC(=O)NC1CCOCC1)C(N)=S
InChIInChI=1S/C12H23N3O2S/c1-9(12(13)18)7-15(2)8-11(16)14-10-3-5-17-6-4-10/h9-10H,3-8H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyBVYMFBWNYHAXIB-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.14
Rot. Bonds6

About 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide

2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide (PubChem CID 55181499) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide
PubChem CID55181499
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide
SMILESCC(CN(C)CC(=O)NC1CCOCC1)C(N)=S
InChIInChI=1S/C12H23N3O2S/c1-9(12(13)18)7-15(2)8-11(16)14-10-3-5-17-6-4-10/h9-10H,3-8H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyBVYMFBWNYHAXIB-UHFFFAOYSA-N
XLogP0.14
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.14
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

2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-(oxan-4-yl)acetamide
CID 63099380
4-[methyl-[2-(oxan-4-ylamino)-2-oxoethyl]amino]butanoic acid
CID 63097843
2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cyclopentylacetamide
CID 60730257
2-[methyl(piperidin-4-ylmethyl)amino]-N-(oxan-4-yl)acetamide
CID 79716602
2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cycloheptylacetamide
CID 55024099
2-[(2-amino-2-sulfanylideneethyl)-methylamino]-N-cyclohexylacetamide
CID 60729940
2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(oxan-4-yl)acetamide
CID 63341524
2-[methyl(2-piperidin-4-ylethyl)amino]-N-(oxan-4-yl)acetamide
CID 66272158
3-amino-N-(oxepan-4-yl)-3-sulfanylidenepropanamide
CID 130608137
2-[(3-amino-3-sulfanylidenepropyl)-methylamino]-N-cyclohexylacetamide
CID 43186296
3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 60700103
4-hydroxy-N-(oxan-4-yl)pentanamide
CID 79191727

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide (CID 55181499) is 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide is CC(CN(C)CC(=O)NC1CCOCC1)C(N)=S.
What is the InChIKey of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide?
The InChIKey is BVYMFBWNYHAXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-9(12(13)18)7-15(2)8-11(16)14-10-3-5-17-6-4-10/h9-10H,3-8H2,1-2H3,(H2,13,18)(H,14,16).
What are the key properties of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide?
2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide has a molecular weight of 273.40 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 55181499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).