[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate

C11H12ClN3OS — CID 11737294

IUPAC[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate
SMILES[H]/N=C(\N)SC1CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C11H12ClN3OS/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)
InChIKeyVTWSNAZVWNDVFV-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.07
Rot. Bonds2

About [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate

[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate (PubChem CID 11737294) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate
PubChem CID11737294
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate
SMILES[H]/N=C(\N)SC1CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C11H12ClN3OS/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)
InChIKeyVTWSNAZVWNDVFV-UHFFFAOYSA-N
XLogP2.07
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.07
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

[amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide
CID 139075961
[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate
CID 11368960
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
(3R)-1-(3-chlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 94236892
2-oxo-1-phenylpyrrolidine-3-carboximidamide
CID 140978108
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
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)-2-oxopyrrolidine-3-carboxamide
CID 111462855
N-(2-chlorophenyl)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 46062412

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate?
The IUPAC name of [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate (CID 11737294) is [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate.
What is the SMILES notation for [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate?
The canonical SMILES for [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate is [H]/N=C(\N)SC1CCN(c2cccc(Cl)c2)C1=O.
What is the InChIKey of [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate?
The InChIKey is VTWSNAZVWNDVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/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).
What are the key properties of [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate?
[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate has a molecular weight of 269.76 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate is sourced from PubChem (CID 11737294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).