N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine

C9H21N3OS — CID 59475888

IUPACN-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine
SMILESC=S(=O)(NC[C@@H]1CCCN1C)N(C)C
InChIInChI=1S/C9H21N3OS/c1-11(2)14(4,13)10-8-9-6-5-7-12(9)3/h9H,4-8H2,1-3H3,(H,10,13)/t9-,14?/m0/s1
InChIKeyIVKLAPMWEKUZNT-CUVJYRNJSA-N
MW219.35 g/mol
LogP-0.22
Rot. Bonds4

About N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine

N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine (PubChem CID 59475888) has the molecular formula C9H21N3OS and a molecular weight of 219.35 g/mol. Its IUPAC name is N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine
PubChem CID59475888
Molecular FormulaC9H21N3OS
Molecular Weight219.35 g/mol
Exact Mass219.14
IUPAC NameN-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine
SMILESC=S(=O)(NC[C@@H]1CCCN1C)N(C)C
InChIInChI=1S/C9H21N3OS/c1-11(2)14(4,13)10-8-9-6-5-7-12(9)3/h9H,4-8H2,1-3H3,(H,10,13)/t9-,14?/m0/s1
InChIKeyIVKLAPMWEKUZNT-CUVJYRNJSA-N
XLogP-0.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine (CID 59475888) is N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine is C=S(=O)(NC[C@@H]1CCCN1C)N(C)C.
What is the InChIKey of N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine?
The InChIKey is IVKLAPMWEKUZNT-CUVJYRNJSA-N. The full InChI is InChI=1S/C9H21N3OS/c1-11(2)14(4,13)10-8-9-6-5-7-12(9)3/h9H,4-8H2,1-3H3,(H,10,13)/t9-,14?/m0/s1.
What are the key properties of N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine?
N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine has a molecular weight of 219.35 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-1-[(2S)-1-methylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 59475888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).