2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

C17H26N4O3S2 — CID 111766713

IUPAC2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCSc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S2/c1-21(2)16(22)12-19-17(20-14-8-11-26(23,24)13-14)18-9-10-25-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H2,18,19,20)
InChIKeyVSWLPKBINXQYSY-UHFFFAOYSA-N
MW398.55 g/mol
LogP0.59
Rot. Bonds7

About 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111766713) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111766713
Molecular FormulaC17H26N4O3S2
Molecular Weight398.55 g/mol
Exact Mass398.14
IUPAC Name2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCSc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S2/c1-21(2)16(22)12-19-17(20-14-8-11-26(23,24)13-14)18-9-10-25-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H2,18,19,20)
InChIKeyVSWLPKBINXQYSY-UHFFFAOYSA-N
XLogP0.59
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048786
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038968
2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040482
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040745
2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493725
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide
CID 111751683
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893926
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111763983
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 109392615

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111766713) is 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCSc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is VSWLPKBINXQYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-21(2)16(22)12-19-17(20-14-8-11-26(23,24)13-14)18-9-10-25-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 398.55 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111766713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).