N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide

C15H28N4O2S — CID 111654858

IUPACN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide
SMILESC=CCSCCN/C(=N\CC(=O)N(C)C)NCC1CCCO1
InChIInChI=1S/C15H28N4O2S/c1-4-9-22-10-7-16-15(18-12-14(20)19(2)3)17-11-13-6-5-8-21-13/h4,13H,1,5-12H2,2-3H3,(H2,16,17,18)
InChIKeyPULIQMQHIPDOCW-UHFFFAOYSA-N
MW328.48 g/mol
LogP0.71
Rot. Bonds9

About N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide (PubChem CID 111654858) has the molecular formula C15H28N4O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide
PubChem CID111654858
Molecular FormulaC15H28N4O2S
Molecular Weight328.48 g/mol
Exact Mass328.19
IUPAC NameN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide
SMILESC=CCSCCN/C(=N\CC(=O)N(C)C)NCC1CCCO1
InChIInChI=1S/C15H28N4O2S/c1-4-9-22-10-7-16-15(18-12-14(20)19(2)3)17-11-13-6-5-8-21-13/h4,13H,1,5-12H2,2-3H3,(H2,16,17,18)
InChIKeyPULIQMQHIPDOCW-UHFFFAOYSA-N
XLogP0.71
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(oxolan-2-ylmethyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111138833
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(pentylamino)methylidene]amino]acetamide
CID 111538255
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111654866
N,N-dimethyl-2-[[(2-prop-2-enylsulfanylethylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111777543
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(prop-2-ynylamino)methylidene]amino]acetamide;hydroiodide
CID 119141513
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111538345
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222
2-[[(3-ethoxypropylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365903
2-[[(hexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111897236

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide (CID 111654858) is N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide is C=CCSCCN/C(=N\CC(=O)N(C)C)NCC1CCCO1.
What is the InChIKey of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide?
The InChIKey is PULIQMQHIPDOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S/c1-4-9-22-10-7-16-15(18-12-14(20)19(2)3)17-11-13-6-5-8-21-13/h4,13H,1,5-12H2,2-3H3,(H2,16,17,18).
What are the key properties of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide has a molecular weight of 328.48 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111654858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).