2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C16H29IN6OS — CID 110035556

IUPAC2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSCCN/C(=N\Cc1cccc(N(C)C)n1)NCC(=O)N(C)C.I
InChIInChI=1S/C16H28N6OS.HI/c1-21(2)14-8-6-7-13(20-14)11-18-16(17-9-10-24-5)19-12-15(23)22(3)4;/h6-8H,9-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyFBFGAYXIQVJKCU-UHFFFAOYSA-N
MW480.42 g/mol
LogP1.25
Rot. Bonds8

About 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035556) has the molecular formula C16H29IN6OS and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110035556
Molecular FormulaC16H29IN6OS
Molecular Weight480.42 g/mol
Exact Mass480.12
IUPAC Name2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCSCCN/C(=N\Cc1cccc(N(C)C)n1)NCC(=O)N(C)C.I
InChIInChI=1S/C16H28N6OS.HI/c1-21(2)14-8-6-7-13(20-14)11-18-16(17-9-10-24-5)19-12-15(23)22(3)4;/h6-8H,9-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyFBFGAYXIQVJKCU-UHFFFAOYSA-N
XLogP1.25
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 51.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 109402595
2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036038
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035530
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 109406993
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977607
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 109403759
1-(3-cyclopentyl-3-ethoxypropyl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 109404766
2-[[N'-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045779

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035556) is 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CSCCN/C(=N\Cc1cccc(N(C)C)n1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is FBFGAYXIQVJKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6OS.HI/c1-21(2)14-8-6-7-13(20-14)11-18-16(17-9-10-24-5)19-12-15(23)22(3)4;/h6-8H,9-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).