[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride

C9H18ClN3OS — CID 3088186

IUPAC[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(C)(C)N1CCCC1=O
InChIInChI=1S/C9H17N3OS.ClH/c1-9(2,6-14-8(10)11)12-5-3-4-7(12)13;/h3-6H2,1-2H3,(H3,10,11);1H
InChIKeyGMVUGSVMGFVFQR-UHFFFAOYSA-N
MW251.78 g/mol
LogP1.44
Rot. Bonds3

About [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride

[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride (PubChem CID 3088186) has the molecular formula C9H18ClN3OS and a molecular weight of 251.78 g/mol. Its IUPAC name is [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride
PubChem CID3088186
Molecular FormulaC9H18ClN3OS
Molecular Weight251.78 g/mol
Exact Mass251.09
IUPAC Name[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(C)(C)N1CCCC1=O
InChIInChI=1S/C9H17N3OS.ClH/c1-9(2,6-14-8(10)11)12-5-3-4-7(12)13;/h3-6H2,1-2H3,(H3,10,11);1H
InChIKeyGMVUGSVMGFVFQR-UHFFFAOYSA-N
XLogP1.44
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 51.44
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

Carbamimidothioic acid, 2-(2-oxo-1-pyrrolidinyl)ethyl ester, monohydrochloride
CID 3088182
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate--hydrogen chloride (1/1)
CID 3088184
2-(2-Oxopyrrolidin-1-yl)ethyl carbamimidothioate
CID 3088183
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate
CID 3088185
[2-Methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
CID 3088187
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
CID 5163576
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium chloride
CID 44656420
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) carbamimidothioate
CID 60641916
(1-Ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211554
[4-(Diethylamino)-4-oxobutyl] carbamimidothioate
CID 65211860
(1-Methyl-2-oxopyrrolidin-3-yl) carbamimidothioate
CID 65211969
(2,5-Dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate
CID 65212040

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride?
The IUPAC name of [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride (CID 3088186) is [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride.
What is the SMILES notation for [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride?
The canonical SMILES for [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCC(C)(C)N1CCCC1=O.
What is the InChIKey of [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride?
The InChIKey is GMVUGSVMGFVFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS.ClH/c1-9(2,6-14-8(10)11)12-5-3-4-7(12)13;/h3-6H2,1-2H3,(H3,10,11);1H.
What are the key properties of [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride?
[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride has a molecular weight of 251.78 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate;hydrochloride is sourced from PubChem (CID 3088186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).