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

C8H17N3S — CID 164875563

IUPAC2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCCN1C
InChIInChI=1S/C8H17N3S/c1-11-5-2-3-7(11)4-6-12-8(9)10/h7H,2-6H2,1H3,(H3,9,10)
InChIKeyBAFFKSRGYTZPLA-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.10
Rot. Bonds3

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

2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate (PubChem CID 164875563) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate
PubChem CID164875563
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCCN1C
InChIInChI=1S/C8H17N3S/c1-11-5-2-3-7(11)4-6-12-8(9)10/h7H,2-6H2,1H3,(H3,9,10)
InChIKeyBAFFKSRGYTZPLA-UHFFFAOYSA-N
XLogP1.10
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.10
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

1-(Dimethylamino)pentan-2-yl carbamimidothioate
CID 113695
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
3-Butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-imine
CID 67281041
(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-ethyl-1,3-thiazolidin-2-imine
CID 67281116
3-Butyl-5-propyl-1,3-thiazolidin-2-imine
CID 67282068

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate?
The IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate (CID 164875563) is 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate.
What is the SMILES notation for 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate?
The canonical SMILES for 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate is [H]/N=C(\N)SCCC1CCCN1C.
What is the InChIKey of 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate?
The InChIKey is BAFFKSRGYTZPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-11-5-2-3-7(11)4-6-12-8(9)10/h7H,2-6H2,1H3,(H3,9,10).
What are the key properties of 2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate?
2-(1-methylpyrrolidin-2-yl)ethyl carbamimidothioate has a molecular weight of 187.31 g/mol, XLogP of 1.10, 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 is sourced from PubChem (CID 164875563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).