1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine

C14H19N3O2S3 — CID 142892017

IUPAC1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine
SMILESNCC1(c2ccc(N3CCC(N(S)S(O)=S)C3=O)cc2)CC1
InChIInChI=1S/C14H19N3O2S3/c15-9-14(6-7-14)10-1-3-11(4-2-10)16-8-5-12(13(16)18)17(20)22(19)21/h1-4,12,20H,5-9,15H2,(H,19,21)
InChIKeyIEMWMGNPYHRNDL-UHFFFAOYSA-N
MW357.53 g/mol
LogP1.40
Rot. Bonds5

About 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine

1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine (PubChem CID 142892017) has the molecular formula C14H19N3O2S3 and a molecular weight of 357.53 g/mol. Its IUPAC name is 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine.

Molecular Properties

Compound Name1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine
PubChem CID142892017
Molecular FormulaC14H19N3O2S3
Molecular Weight357.53 g/mol
Exact Mass357.06
IUPAC Name1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine
SMILESNCC1(c2ccc(N3CCC(N(S)S(O)=S)C3=O)cc2)CC1
InChIInChI=1S/C14H19N3O2S3/c15-9-14(6-7-14)10-1-3-11(4-2-10)16-8-5-12(13(16)18)17(20)22(19)21/h1-4,12,20H,5-9,15H2,(H,19,21)
InChIKeyIEMWMGNPYHRNDL-UHFFFAOYSA-N
XLogP1.40
TPSA69.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine
CID 142892139
2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
CID 142891955
1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-[hydroxy(hydroxysulfinothioyl)amino]-2-oxopiperidine
CID 142892093
N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]-2-methylphenyl]-N-methyl-2-[methyl(propan-2-yl)amino]acetamide
CID 142892088
N-[1-[4-[1-[[cyclobutyl(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-2-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 58778166
[1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-5-hydroxy-2-oxopiperidin-3-yl] carbamate
CID 175010264
3-amino-N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide
CID 119319400
3-amino-N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide;hydrochloride
CID 119319399
2-amino-N-ethyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)acetamide;hydrochloride
CID 119323654
(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one
CID 122515775
3-[2-hydroxyethyl(methyl)amino]-1-phenylpyrrolidin-2-one
CID 111544278
[1-(4-pyrrolidin-1-ylphenyl)cyclohexyl]methanamine
CID 117400102

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine?
The IUPAC name of 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine (CID 142892017) is 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine.
What is the SMILES notation for 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine?
The canonical SMILES for 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine is NCC1(c2ccc(N3CCC(N(S)S(O)=S)C3=O)cc2)CC1.
What is the InChIKey of 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine?
The InChIKey is IEMWMGNPYHRNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S3/c15-9-14(6-7-14)10-1-3-11(4-2-10)16-8-5-12(13(16)18)17(20)22(19)21/h1-4,12,20H,5-9,15H2,(H,19,21).
What are the key properties of 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine?
1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine has a molecular weight of 357.53 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine is sourced from PubChem (CID 142892017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).