3-methylsulfanylpyrrolidine-1-carboximidamide

C6H13N3S — CID 130993566

IUPAC3-methylsulfanylpyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(SC)C1
InChIInChI=1S/C6H13N3S/c1-10-5-2-3-9(4-5)6(7)8/h5H,2-4H2,1H3,(H3,7,8)
InChIKeyNTFCHPSPBNNISH-UHFFFAOYSA-N
MW159.26 g/mol
LogP0.32
Rot. Bonds1

About 3-methylsulfanylpyrrolidine-1-carboximidamide

3-methylsulfanylpyrrolidine-1-carboximidamide (PubChem CID 130993566) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is 3-methylsulfanylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-methylsulfanylpyrrolidine-1-carboximidamide
PubChem CID130993566
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name3-methylsulfanylpyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(SC)C1
InChIInChI=1S/C6H13N3S/c1-10-5-2-3-9(4-5)6(7)8/h5H,2-4H2,1H3,(H3,7,8)
InChIKeyNTFCHPSPBNNISH-UHFFFAOYSA-N
XLogP0.32
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-methylsulfanylpyrrolidine-1-carboximidamide?
The IUPAC name of 3-methylsulfanylpyrrolidine-1-carboximidamide (CID 130993566) is 3-methylsulfanylpyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-methylsulfanylpyrrolidine-1-carboximidamide?
The canonical SMILES for 3-methylsulfanylpyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC(SC)C1.
What is the InChIKey of 3-methylsulfanylpyrrolidine-1-carboximidamide?
The InChIKey is NTFCHPSPBNNISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c1-10-5-2-3-9(4-5)6(7)8/h5H,2-4H2,1H3,(H3,7,8).
What are the key properties of 3-methylsulfanylpyrrolidine-1-carboximidamide?
3-methylsulfanylpyrrolidine-1-carboximidamide has a molecular weight of 159.26 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 130993566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).