[amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide

C11H13BrClN3OS — CID 139075961

IUPAC[amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide
SMILESNC(=[NH2+])S[C@@H]1CCN(c2cccc(Cl)c2)C1=O.[Br-]
InChIInChI=1S/C11H12ClN3OS.BrH/c12-7-2-1-3-8(6-7)15-5-4-9(10(15)16)17-11(13)14;/h1-3,6,9H,4-5H2,(H3,13,14);1H/t9-;/m1./s1
InChIKeyRUIVRURHALHQBK-SBSPUUFOSA-N
MW350.67 g/mol
LogP-2.74
Rot. Bonds2

About [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide

[amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide (PubChem CID 139075961) has the molecular formula C11H13BrClN3OS and a molecular weight of 350.67 g/mol. Its IUPAC name is [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide.

Molecular Properties

Compound Name[amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide
PubChem CID139075961
Molecular FormulaC11H13BrClN3OS
Molecular Weight350.67 g/mol
Exact Mass348.97
IUPAC Name[amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide
SMILESNC(=[NH2+])S[C@@H]1CCN(c2cccc(Cl)c2)C1=O.[Br-]
InChIInChI=1S/C11H12ClN3OS.BrH/c12-7-2-1-3-8(6-7)15-5-4-9(10(15)16)17-11(13)14;/h1-3,6,9H,4-5H2,(H3,13,14);1H/t9-;/m1./s1
InChIKeyRUIVRURHALHQBK-SBSPUUFOSA-N
XLogP-2.74
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.67
LogP ≤ 5-2.74
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

[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate
CID 11737294
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
(3R)-1-(3-chlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 94236892
N-(2-aminoethyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383815
(2S)-2-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-4-methylsulfanylbutanamide
CID 119341058
1-(3-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)-methylamino]pyrrolidin-2-one
CID 111825529
3-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]butanamide
CID 119814144
methyl (2S)-2-[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-2-cyclopropylacetate
CID 125137384
N-(2-chlorophenyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 46062412
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)-2-oxopyrrolidine-3-carboxamide
CID 111462855
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
N-(2-amino-1-cyclopropylethyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119615310

Frequently Asked Questions

What is the IUPAC name of [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide?
The IUPAC name of [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide (CID 139075961) is [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide.
What is the SMILES notation for [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide?
The canonical SMILES for [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide is NC(=[NH2+])S[C@@H]1CCN(c2cccc(Cl)c2)C1=O.[Br-].
What is the InChIKey of [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide?
The InChIKey is RUIVRURHALHQBK-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H12ClN3OS.BrH/c12-7-2-1-3-8(6-7)15-5-4-9(10(15)16)17-11(13)14;/h1-3,6,9H,4-5H2,(H3,13,14);1H/t9-;/m1./s1.
What are the key properties of [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide?
[amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide has a molecular weight of 350.67 g/mol, XLogP of -2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide is sourced from PubChem (CID 139075961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).