[[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium

C6H12IN2O2S+ — CID 146747636

IUPAC[[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium
SMILESCNC(=O)CCSCC(=O)N[IH+]
InChIInChI=1S/C6H11IN2O2S/c1-8-5(10)2-3-12-4-6(11)9-7/h7H,2-4H2,1H3,(H-,8,9,10,11)/p+1
InChIKeyRMHYDIYOYPWRNP-UHFFFAOYSA-O
MW303.15 g/mol
LogP-3.83
Rot. Bonds5

About [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium

[[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium (PubChem CID 146747636) has the molecular formula C6H12IN2O2S+ and a molecular weight of 303.15 g/mol. Its IUPAC name is [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium.

Molecular Properties

Compound Name[[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium
PubChem CID146747636
Molecular FormulaC6H12IN2O2S+
Molecular Weight303.15 g/mol
Exact Mass302.97
IUPAC Name[[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium
SMILESCNC(=O)CCSCC(=O)N[IH+]
InChIInChI=1S/C6H11IN2O2S/c1-8-5(10)2-3-12-4-6(11)9-7/h7H,2-4H2,1H3,(H-,8,9,10,11)/p+1
InChIKeyRMHYDIYOYPWRNP-UHFFFAOYSA-O
XLogP-3.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 5-3.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
CID 63892860
ethane;N-methyl-3-methylsulfanylpropanamide
CID 143646682
N-methyl-3-phosphanylsulfanylpropanamide
CID 123504025
(2R)-2-amino-3-[3-(methylamino)-3-oxopropyl]sulfanylpropanoic acid
CID 62324056
6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid
CID 58195803
3-[(2-fluoro-2-methylcyclopropyl)methylsulfanyl]-N-methylpropanamide
CID 134298581
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799
3-dihydroxyphosphinothioylsulfanyl-N-methylpropanamide
CID 87376124
3-ethoxysulfanyl-N-methylpropanamide
CID 175326328
N,N'-dimethylheptanediamide
CID 15166696
3-(2-amino-2-oxoethyl)sulfanyl-N-hydroxypropanamide
CID 22287106
3-(1-cyanoethylsulfanyl)-N-methylpropanamide
CID 131227678

Frequently Asked Questions

What is the IUPAC name of [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium?
The IUPAC name of [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium (CID 146747636) is [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium.
What is the SMILES notation for [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium?
The canonical SMILES for [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium is CNC(=O)CCSCC(=O)N[IH+].
What is the InChIKey of [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium?
The InChIKey is RMHYDIYOYPWRNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11IN2O2S/c1-8-5(10)2-3-12-4-6(11)9-7/h7H,2-4H2,1H3,(H-,8,9,10,11)/p+1.
What are the key properties of [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium?
[[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium has a molecular weight of 303.15 g/mol, XLogP of -3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium is sourced from PubChem (CID 146747636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).