4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide

C14H16N2O2S3 — CID 61477660

IUPAC4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)NCCc2ccsc2)cc1
InChIInChI=1S/C14H16N2O2S3/c15-14(19)13-3-1-12(2-4-13)10-21(17,18)16-7-5-11-6-8-20-9-11/h1-4,6,8-9,16H,5,7,10H2,(H2,15,19)
InChIKeyLXXLGDNTXJDBRI-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.04
Rot. Bonds7

About 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide

4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 61477660) has the molecular formula C14H16N2O2S3 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide
PubChem CID61477660
Molecular FormulaC14H16N2O2S3
Molecular Weight340.50 g/mol
Exact Mass340.04
IUPAC Name4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)NCCc2ccsc2)cc1
InChIInChI=1S/C14H16N2O2S3/c15-14(19)13-3-1-12(2-4-13)10-21(17,18)16-7-5-11-6-8-20-9-11/h1-4,6,8-9,16H,5,7,10H2,(H2,15,19)
InChIKeyLXXLGDNTXJDBRI-UHFFFAOYSA-N
XLogP2.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
2-hydroxy-N-(2-thiophen-3-ylethyl)ethanesulfonamide
CID 79589134
1-[3-(aminomethyl)phenyl]-N-(2-thiophen-3-ylethyl)methanesulfonamide
CID 106049833
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382
2-(4-carbamothioylphenyl)-N-(thiophen-3-ylmethyl)acetamide
CID 63613033
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide
CID 54954004
1-(4-aminophenyl)-N-(thiophen-3-ylmethyl)methanesulfonamide
CID 63247713
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
2-(propylamino)-N-(2-thiophen-3-ylethyl)ethanesulfonamide
CID 114140725
4-(2,3,3-trimethylbutylsulfamoylmethyl)benzenecarbothioamide
CID 83141703
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384

Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide (CID 61477660) is 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1ccc(CS(=O)(=O)NCCc2ccsc2)cc1.
What is the InChIKey of 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is LXXLGDNTXJDBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S3/c15-14(19)13-3-1-12(2-4-13)10-21(17,18)16-7-5-11-6-8-20-9-11/h1-4,6,8-9,16H,5,7,10H2,(H2,15,19).
What are the key properties of 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide?
4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 340.50 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-3-ylethylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 61477660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).