N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide

C18H29IN4OS — CID 110049809

IUPACN,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN(C)/C(=N\CC(=O)N(C)C)NCCSc1ccccc1.I
InChIInChI=1S/C18H28N4OS.HI/c1-15(2)14-22(5)18(20-13-17(23)21(3)4)19-11-12-24-16-9-7-6-8-10-16;/h6-10H,1,11-14H2,2-5H3,(H,19,20);1H
InChIKeySJEBZULKPZRTLN-UHFFFAOYSA-N
MW476.43 g/mol
LogP2.94
Rot. Bonds8

About N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110049809) has the molecular formula C18H29IN4OS and a molecular weight of 476.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110049809
Molecular FormulaC18H29IN4OS
Molecular Weight476.43 g/mol
Exact Mass476.11
IUPAC NameN,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN(C)/C(=N\CC(=O)N(C)C)NCCSc1ccccc1.I
InChIInChI=1S/C18H28N4OS.HI/c1-15(2)14-22(5)18(20-13-17(23)21(3)4)19-11-12-24-16-9-7-6-8-10-16;/h6-10H,1,11-14H2,2-5H3,(H,19,20);1H
InChIKeySJEBZULKPZRTLN-UHFFFAOYSA-N
XLogP2.94
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(propylamino)methylidene]amino]acetamide
CID 110049814
2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493725
2-[[butylamino-[methyl(2-methylprop-2-enyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110049794
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide
CID 111751683
2-[[(3-ethoxypropylamino)-[methyl(2-methylprop-2-enyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110049824
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-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 110036742
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110049474
N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 110045141
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037556
2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111761202

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide (CID 110049809) is N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide is C=C(C)CN(C)/C(=N\CC(=O)N(C)C)NCCSc1ccccc1.I.
What is the InChIKey of N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is SJEBZULKPZRTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS.HI/c1-15(2)14-22(5)18(20-13-17(23)21(3)4)19-11-12-24-16-9-7-6-8-10-16;/h6-10H,1,11-14H2,2-5H3,(H,19,20);1H.
What are the key properties of N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[methyl(2-methylprop-2-enyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110049809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).