methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate

C8H13N3OS — CID 103942740

IUPACmethyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC(CO)C1
InChIInChI=1S/C8H13N3OS/c1-13-8(10-6-9)11-3-2-7(4-11)5-12/h7,12H,2-5H2,1H3/b10-8-
InChIKeyXIFMVMSQXKIKQW-NTMALXAHSA-N
MW199.28 g/mol
LogP0.50
Rot. Bonds1

About methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate

methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate (PubChem CID 103942740) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate
PubChem CID103942740
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Namemethyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate
SMILESCS/C(=N\C#N)N1CCC(CO)C1
InChIInChI=1S/C8H13N3OS/c1-13-8(10-6-9)11-3-2-7(4-11)5-12/h7,12H,2-5H2,1H3/b10-8-
InChIKeyXIFMVMSQXKIKQW-NTMALXAHSA-N
XLogP0.50
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-methylsulfanylpyrrolidin-3-yl]methanol
CID 134460596
4-(hydroxymethyl)piperidine-1-carbonitrile
CID 51358289
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
3-(hydroxymethyl)-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxamide
CID 111444197
2-ethyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 62371308
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 129394437
(3R)-3-(hydroxymethyl)-N-methoxypyrrolidine-1-carboxamide
CID 130668438
3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one
CID 130691830
(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 129393084
(1,1-dioxothiolan-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62372380
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentamethylphenyl)methanone
CID 62370587
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 129367608

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate?
The IUPAC name of methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate (CID 103942740) is methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate is CS/C(=N\C#N)N1CCC(CO)C1.
What is the InChIKey of methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate?
The InChIKey is XIFMVMSQXKIKQW-NTMALXAHSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-13-8(10-6-9)11-3-2-7(4-11)5-12/h7,12H,2-5H2,1H3/b10-8-.
What are the key properties of methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate?
methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate has a molecular weight of 199.28 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-3-(hydroxymethyl)pyrrolidine-1-carboximidothioate is sourced from PubChem (CID 103942740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).