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

C9H17N3OS — CID 3088187

IUPAC[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(C)(C)N1CCCC1=O
InChIInChI=1S/C9H17N3OS/c1-9(2,6-14-8(10)11)12-5-3-4-7(12)13/h3-6H2,1-2H3,(H3,10,11)
InChIKeyHADMCDAZUFFLPT-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.01
Rot. Bonds3

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

[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate (PubChem CID 3088187) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate.

Molecular Properties

Compound Name[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
PubChem CID3088187
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(C)(C)N1CCCC1=O
InChIInChI=1S/C9H17N3OS/c1-9(2,6-14-8(10)11)12-5-3-4-7(12)13/h3-6H2,1-2H3,(H3,10,11)
InChIKeyHADMCDAZUFFLPT-UHFFFAOYSA-N
XLogP1.01
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.01
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
Carbamimidothioic acid, 2-methyl-2-(2-oxo-1-pyrrolidinyl)propyl ester, monohydrochloride
CID 3088186
2-(2-Oxopyrrolidin-1-yl)ethyl carbamimidothioate
CID 3088183
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate
CID 3088185
4-(2-Amino-2-methylpropyl)sulfanyl-1-propan-2-ylpyrrolidin-2-one
CID 129257176
[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
(1-Methyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211840
[4-(Diethylamino)-4-oxobutyl] carbamimidothioate
CID 65211860

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate?
The IUPAC name of [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate (CID 3088187) is [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate.
What is the SMILES notation for [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate?
The canonical SMILES for [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate is [H]/N=C(\N)SCC(C)(C)N1CCCC1=O.
What is the InChIKey of [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate?
The InChIKey is HADMCDAZUFFLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-9(2,6-14-8(10)11)12-5-3-4-7(12)13/h3-6H2,1-2H3,(H3,10,11).
What are the key properties of [2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate?
[2-methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate has a molecular weight of 215.32 g/mol, XLogP of 1.01, 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 is sourced from PubChem (CID 3088187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).