[amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium

C7H14N3OS+ — CID 5163576

IUPAC[amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SCCN1CCCC1=O
InChIInChI=1S/C7H13N3OS/c8-7(9)12-5-4-10-3-1-2-6(10)11/h1-5H2,(H3,8,9)/p+1
InChIKeyMNVRWLSSUTXHBX-UHFFFAOYSA-O
MW188.28 g/mol
LogP-1.58
Rot. Bonds3

About [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium

[amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium (PubChem CID 5163576) has the molecular formula C7H14N3OS+ and a molecular weight of 188.28 g/mol. Its IUPAC name is [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
PubChem CID5163576
Molecular FormulaC7H14N3OS+
Molecular Weight188.28 g/mol
Exact Mass188.09
IUPAC Name[amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SCCN1CCCC1=O
InChIInChI=1S/C7H13N3OS/c8-7(9)12-5-4-10-3-1-2-6(10)11/h1-5H2,(H3,8,9)/p+1
InChIKeyMNVRWLSSUTXHBX-UHFFFAOYSA-O
XLogP-1.58
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.28
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
[2-Methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
CID 3088187
3-Butyl-2-imino-1,3-thiazolidin-4-one
CID 83617462
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium chloride
CID 44656420
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) carbamimidothioate
CID 60641916
(2-Oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate
CID 60721985
(1-Ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211554
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] carbamimidothioate
CID 65211731

Frequently Asked Questions

What is the IUPAC name of [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium (CID 5163576) is [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium is NC(=[NH2+])SCCN1CCCC1=O.
What is the InChIKey of [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium?
The InChIKey is MNVRWLSSUTXHBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N3OS/c8-7(9)12-5-4-10-3-1-2-6(10)11/h1-5H2,(H3,8,9)/p+1.
What are the key properties of [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium?
[amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium has a molecular weight of 188.28 g/mol, XLogP of -1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium is sourced from PubChem (CID 5163576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).