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

C7H17Cl2N3S — CID 70399229

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SC[C@@H]1CCCN1C
InChIInChI=1S/C7H15N3S.2ClH/c1-10-4-2-3-6(10)5-11-7(8)9;;/h6H,2-5H2,1H3,(H3,8,9);2*1H/t6-;;/m0../s1
InChIKeyFLAZACWXUIFYRD-ILKKLZGPSA-N
MW246.21 g/mol
LogP1.55
Rot. Bonds2

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

[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride (PubChem CID 70399229) has the molecular formula C7H17Cl2N3S and a molecular weight of 246.21 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride
PubChem CID70399229
Molecular FormulaC7H17Cl2N3S
Molecular Weight246.21 g/mol
Exact Mass245.05
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SC[C@@H]1CCCN1C
InChIInChI=1S/C7H15N3S.2ClH/c1-10-4-2-3-6(10)5-11-7(8)9;;/h6H,2-5H2,1H3,(H3,8,9);2*1H/t6-;;/m0../s1
InChIKeyFLAZACWXUIFYRD-ILKKLZGPSA-N
XLogP1.55
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.55
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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Related Compounds

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(1-methylpyrrolidin-2-yl)methanol;yttrium
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2-hydroxy-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]guanidine
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(2R)-2-ethyl-1-methylpyrrolidine;hydrofluoride
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1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one;hydrochloride
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[(2R)-1-methylpyrrolidin-2-yl]methanethiol
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cyclohexane;[(2S)-1-methylpyrrolidin-2-yl]methanol;molecular hydrogen
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CID 11777143
4-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide
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CID 107912535

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride (CID 70399229) is [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride is Cl.Cl.[H]/N=C(\N)SC[C@@H]1CCCN1C.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride?
The InChIKey is FLAZACWXUIFYRD-ILKKLZGPSA-N. The full InChI is InChI=1S/C7H15N3S.2ClH/c1-10-4-2-3-6(10)5-11-7(8)9;;/h6H,2-5H2,1H3,(H3,8,9);2*1H/t6-;;/m0../s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride?
[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride has a molecular weight of 246.21 g/mol, XLogP of 1.55, 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;dihydrochloride is sourced from PubChem (CID 70399229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).