N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide

C16H17N3O3S3 — CID 1014398

IUPACN-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1
InChIInChI=1S/C16H17N3O3S3/c20-15(14-4-3-11-24-14)18-16(23)17-12-5-7-13(8-6-12)25(21,22)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2,(H2,17,18,20,23)
InChIKeyJEHCURYVKCPBPG-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.66
Rot. Bonds4

About N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide

N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 1014398) has the molecular formula C16H17N3O3S3 and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID1014398
Molecular FormulaC16H17N3O3S3
Molecular Weight395.53 g/mol
Exact Mass395.04
IUPAC NameN-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1
InChIInChI=1S/C16H17N3O3S3/c20-15(14-4-3-11-24-14)18-16(23)17-12-5-7-13(8-6-12)25(21,22)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2,(H2,17,18,20,23)
InChIKeyJEHCURYVKCPBPG-UHFFFAOYSA-N
XLogP2.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 687455
4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
CID 2258220
1-Phenyl-3-(thiophene-2-carbonyl)-thiourea
CID 817333
N-[[4-(diethylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 817337
N-[(4-sulfamoylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 1828675
N-[4-(butylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 2188561
N-[4-[[acetamido(sulfanylidene)methyl]amino]phenyl]-2-thiophenecarboxamide
CID 892549
N-[4-(dipropylsulfamoyl)phenyl]-2-thiophen-2-ylacetamide
CID 2931351
N-(4-Fluorophenyl)-4-(piperidine-1-sulfonyl)thiophene-2-carboxamide
CID 1252955
N-{[4-(piperidin-1-yl)phenyl]carbamothioyl}thiophene-2-carboxamide
CID 716779
N-[4-(diethylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 730596
N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 880809

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide (CID 1014398) is N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1.
What is the InChIKey of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is JEHCURYVKCPBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S3/c20-15(14-4-3-11-24-14)18-16(23)17-12-5-7-13(8-6-12)25(21,22)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2,(H2,17,18,20,23).
What are the key properties of N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1014398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).