methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate

C12H16N2O2S2 — CID 2803717

IUPACmethyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate
SMILESCSC(=NS(=O)(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C12H16N2O2S2/c1-17-12(14-9-5-6-10-14)13-18(15,16)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyYYISVWRPMRNDCM-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.19
Rot. Bonds2

About methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate

methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate (PubChem CID 2803717) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate
PubChem CID2803717
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Namemethyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate
SMILESCSC(=NS(=O)(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C12H16N2O2S2/c1-17-12(14-9-5-6-10-14)13-18(15,16)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyYYISVWRPMRNDCM-UHFFFAOYSA-N
XLogP2.19
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(3-allyl-5-tert-butyl-4-methylthiazol-2(3H)-ylidene)benzenesulfonamide
CID 44435574
(Z)-N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)benzenesulfonamide
CID 44435577
Benzenesulfonamide, 4-methyl-N-(1-pyrrolidinylmethylene)-
CID 9587905
N-[(2Z)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 9660877
Benzenesulfonamide, N-((diethylamino)methylene)-
CID 9578452
2-(methylthio)-1-(phenylsulfonyl)-4,5-dihydro-1H-imidazole
CID 2148541
N,N-Dimethyl-4-(pyrrolidine-1-sulfonyl)-benzenesulfonamide
CID 859907
N,N-Diethyl-4-(pyrrolidine-1-sulfonyl)benzenesulfonamide
CID 859908
(NZ)-N-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)benzenesulfonamide
CID 9634370
N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 53553557
methyl (1Z)-N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate
CID 9583372
N-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 2341102

Frequently Asked Questions

What is the IUPAC name of methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate?
The IUPAC name of methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate (CID 2803717) is methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate is CSC(=NS(=O)(=O)c1ccccc1)N1CCCC1.
What is the InChIKey of methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate?
The InChIKey is YYISVWRPMRNDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-17-12(14-9-5-6-10-14)13-18(15,16)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate?
methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate has a molecular weight of 284.41 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(benzenesulfonyl)pyrrolidine-1-carboximidothioate is sourced from PubChem (CID 2803717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).