5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide

C12H17N3O3S3 — CID 106270582

IUPAC5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide
SMILESCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C12H17N3O3S3/c1-14(8-10(16)15-6-2-3-7-15)21(17,18)11-5-4-9(20-11)12(13)19/h4-5H,2-3,6-8H2,1H3,(H2,13,19)
InChIKeyCGABPNIZBBGCRA-UHFFFAOYSA-N
MW347.49 g/mol
LogP0.63
Rot. Bonds5

About 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide

5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide (PubChem CID 106270582) has the molecular formula C12H17N3O3S3 and a molecular weight of 347.49 g/mol. Its IUPAC name is 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide.

Molecular Properties

Compound Name5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide
PubChem CID106270582
Molecular FormulaC12H17N3O3S3
Molecular Weight347.49 g/mol
Exact Mass347.04
IUPAC Name5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide
SMILESCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C(N)=S)s1
InChIInChI=1S/C12H17N3O3S3/c1-14(8-10(16)15-6-2-3-7-15)21(17,18)11-5-4-9(20-11)12(13)19/h4-5H,2-3,6-8H2,1H3,(H2,13,19)
InChIKeyCGABPNIZBBGCRA-UHFFFAOYSA-N
XLogP0.63
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 106266241
5-chloro-N-methyl-N-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 55376053
5-[3-(dimethylamino)propyl-methylsulfamoyl]thiophene-2-carbothioamide
CID 106271240
2-[(5-carbamothioylthiophen-2-yl)sulfonyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 106270760
5-[2-methoxyethyl(methyl)sulfamoyl]thiophene-2-carbothioamide
CID 114166607
5-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide;hydrochloride
CID 119401193
2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60627449
5-[methyl(thiophen-2-ylmethyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270368
2-[butyl-(5-carbamothioylthiophen-2-yl)sulfonylamino]acetamide
CID 106270824
2-(aminomethyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 61442551
5-[2-(dimethylamino)ethyl-(2-methylpropyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270862
5-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 6493711

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide?
The IUPAC name of 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide (CID 106270582) is 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide.
What is the SMILES notation for 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide?
The canonical SMILES for 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide is CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C(N)=S)s1.
What is the InChIKey of 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide?
The InChIKey is CGABPNIZBBGCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S3/c1-14(8-10(16)15-6-2-3-7-15)21(17,18)11-5-4-9(20-11)12(13)19/h4-5H,2-3,6-8H2,1H3,(H2,13,19).
What are the key properties of 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide?
5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide has a molecular weight of 347.49 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carbothioamide is sourced from PubChem (CID 106270582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).