2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H29IN4OS — CID 111493725

IUPAC2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCSc1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C17H28N4OS.HI/c1-17(2,3)20-16(19-13-15(22)21(4)5)18-11-12-23-14-9-7-6-8-10-14;/h6-10H,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyCWMUQELQEHKTHQ-UHFFFAOYSA-N
MW464.42 g/mol
LogP2.82
Rot. Bonds6

About 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111493725) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111493725
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC Name2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCSc1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C17H28N4OS.HI/c1-17(2,3)20-16(19-13-15(22)21(4)5)18-11-12-23-14-9-7-6-8-10-14;/h6-10H,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyCWMUQELQEHKTHQ-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111841688
2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111761202
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038968
2-[[[(1,1-dioxothiolan-3-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111766713
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048786
N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110049809
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 110036742
N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 110045141

Frequently Asked Questions

What is the IUPAC name of 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111493725) is 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCSc1ccccc1)NC(C)(C)C.I.
What is the InChIKey of 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is CWMUQELQEHKTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-17(2,3)20-16(19-13-15(22)21(4)5)18-11-12-23-14-9-7-6-8-10-14;/h6-10H,11-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111493725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).