2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride

C8H18ClN3S — CID 164875562

IUPAC2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCCC1CCCN1C
InChIInChI=1S/C8H17N3S.ClH/c1-11-5-2-3-7(11)4-6-12-8(9)10;/h7H,2-6H2,1H3,(H3,9,10);1H
InChIKeyGEOWDHIULDSDQX-UHFFFAOYSA-N
MW223.77 g/mol
LogP1.52
Rot. Bonds3

About 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride

2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride (PubChem CID 164875562) has the molecular formula C8H18ClN3S and a molecular weight of 223.77 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride
PubChem CID164875562
Molecular FormulaC8H18ClN3S
Molecular Weight223.77 g/mol
Exact Mass223.09
IUPAC Name2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCCC1CCCN1C
InChIInChI=1S/C8H17N3S.ClH/c1-11-5-2-3-7(11)4-6-12-8(9)10;/h7H,2-6H2,1H3,(H3,9,10);1H
InChIKeyGEOWDHIULDSDQX-UHFFFAOYSA-N
XLogP1.52
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.77
LogP ≤ 51.52
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

2-[Cyclohexyl(methyl)amino]ethyl carbamimidothioate
CID 20200203
3-Pyrrolidin-1-ylpropyl carbamimidothioate
CID 24844042
[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate
CID 56638525
(4S,5S)-3-butyl-4,5-dimethyl-1,3-thiazolidin-2-imine
CID 67280498
(4R,5R)-3-butyl-4,5-dimethyl-1,3-thiazolidin-2-imine
CID 67280500
3-Butyl-4,5-dimethyl-1,3-thiazolidin-2-imine
CID 67280501
(4S,5R)-3-butyl-4,5-dimethyl-1,3-thiazolidin-2-imine
CID 67281104
(4R,5S)-3-butyl-4,5-dimethyl-1,3-thiazolidin-2-imine
CID 67281105
3-Butyl-5-propyl-1,3-thiazolidin-2-imine
CID 67282068
[(2S)-1-methylpyrrolidin-2-yl]methyl carbamimidothioate;dihydrochloride
CID 70399229
2-[Cyclohexyl(methyl)amino]ethyl carbamimidothioate;dihydrochloride
CID 70447108
3-Pentyl-1,3-thiazolidin-2-imine
CID 89373581

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride?
The IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride (CID 164875562) is 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride.
What is the SMILES notation for 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride?
The canonical SMILES for 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCCC1CCCN1C.
What is the InChIKey of 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride?
The InChIKey is GEOWDHIULDSDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S.ClH/c1-11-5-2-3-7(11)4-6-12-8(9)10;/h7H,2-6H2,1H3,(H3,9,10);1H.
What are the key properties of 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride?
2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride has a molecular weight of 223.77 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 164875562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).