[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate

C7H15N3S — CID 56638525

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SC[C@@H]1CCCN1C
InChIInChI=1S/C7H15N3S/c1-10-4-2-3-6(10)5-11-7(8)9/h6H,2-5H2,1H3,(H3,8,9)/t6-/m0/s1
InChIKeyIGGJAOIKWSGCGU-LURJTMIESA-N
MW173.28 g/mol
LogP0.71
Rot. Bonds2

About [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate

[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate (PubChem CID 56638525) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate
PubChem CID56638525
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SC[C@@H]1CCCN1C
InChIInChI=1S/C7H15N3S/c1-10-4-2-3-6(10)5-11-7(8)9/h6H,2-5H2,1H3,(H3,8,9)/t6-/m0/s1
InChIKeyIGGJAOIKWSGCGU-LURJTMIESA-N
XLogP0.71
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate (CID 56638525) is [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate is [H]/N=C(\N)SC[C@@H]1CCCN1C.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate?
The InChIKey is IGGJAOIKWSGCGU-LURJTMIESA-N. The full InChI is InChI=1S/C7H15N3S/c1-10-4-2-3-6(10)5-11-7(8)9/h6H,2-5H2,1H3,(H3,8,9)/t6-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate?
[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate has a molecular weight of 173.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate is sourced from PubChem (CID 56638525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).