N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide

C20H19N3O3S3 — CID 1015429

IUPACN-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H19N3O3S3/c1-2-23(16-7-4-3-5-8-16)29(25,26)17-12-10-15(11-13-17)21-20(27)22-19(24)18-9-6-14-28-18/h3-14H,2H2,1H3,(H2,21,22,24,27)
InChIKeyLOJWGBNLNKSHOY-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.09
Rot. Bonds6

About N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1015429) has the molecular formula C20H19N3O3S3 and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1015429
Molecular FormulaC20H19N3O3S3
Molecular Weight445.59 g/mol
Exact Mass445.06
IUPAC NameN-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H19N3O3S3/c1-2-23(16-7-4-3-5-8-16)29(25,26)17-12-10-15(11-13-17)21-20(27)22-19(24)18-9-6-14-28-18/h3-14H,2H2,1H3,(H2,21,22,24,27)
InChIKeyLOJWGBNLNKSHOY-UHFFFAOYSA-N
XLogP4.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide (CID 1015429) is N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is LOJWGBNLNKSHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S3/c1-2-23(16-7-4-3-5-8-16)29(25,26)17-12-10-15(11-13-17)21-20(27)22-19(24)18-9-6-14-28-18/h3-14H,2H2,1H3,(H2,21,22,24,27).
What are the key properties of N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1015429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).