N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine

C8H19N3S — CID 90863195

IUPACN-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine
SMILESCNCC1CN(C)CC1CNS
InChIInChI=1S/C8H19N3S/c1-9-3-7-5-11(2)6-8(7)4-10-12/h7-10,12H,3-6H2,1-2H3
InChIKeyHKQDTKJWEQHLRT-UHFFFAOYSA-N
MW189.33 g/mol
LogP-0.18
Rot. Bonds4

About N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine

N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine (PubChem CID 90863195) has the molecular formula C8H19N3S and a molecular weight of 189.33 g/mol. Its IUPAC name is N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine
PubChem CID90863195
Molecular FormulaC8H19N3S
Molecular Weight189.33 g/mol
Exact Mass189.13
IUPAC NameN-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine
SMILESCNCC1CN(C)CC1CNS
InChIInChI=1S/C8H19N3S/c1-9-3-7-5-11(2)6-8(7)4-10-12/h7-10,12H,3-6H2,1-2H3
InChIKeyHKQDTKJWEQHLRT-UHFFFAOYSA-N
XLogP-0.18
TPSA27.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine?
The IUPAC name of N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine (CID 90863195) is N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine.
What is the SMILES notation for N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine?
The canonical SMILES for N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine is CNCC1CN(C)CC1CNS.
What is the InChIKey of N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine?
The InChIKey is HKQDTKJWEQHLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3S/c1-9-3-7-5-11(2)6-8(7)4-10-12/h7-10,12H,3-6H2,1-2H3.
What are the key properties of N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine?
N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine has a molecular weight of 189.33 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-4-(methylaminomethyl)pyrrolidin-3-yl]methyl]thiohydroxylamine is sourced from PubChem (CID 90863195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).