2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide

C13H19N3OS — CID 113385847

IUPAC2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N1CCCC1CO
InChIInChI=1S/C13H19N3OS/c1-18-11-6-2-5-10(12(11)13(14)15)16-7-3-4-9(16)8-17/h2,5-6,9,17H,3-4,7-8H2,1H3,(H3,14,15)
InChIKeyPWKMNOXHXIOLOM-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.65
Rot. Bonds4

About 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide (PubChem CID 113385847) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
PubChem CID113385847
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N1CCCC1CO
InChIInChI=1S/C13H19N3OS/c1-18-11-6-2-5-10(12(11)13(14)15)16-7-3-4-9(16)8-17/h2,5-6,9,17H,3-4,7-8H2,1H3,(H3,14,15)
InChIKeyPWKMNOXHXIOLOM-UHFFFAOYSA-N
XLogP1.65
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide?
The IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide (CID 113385847) is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide is [H]/N=C(\N)c1c(SC)cccc1N1CCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide?
The InChIKey is PWKMNOXHXIOLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-18-11-6-2-5-10(12(11)13(14)15)16-7-3-4-9(16)8-17/h2,5-6,9,17H,3-4,7-8H2,1H3,(H3,14,15).
What are the key properties of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide?
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide has a molecular weight of 265.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 113385847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).