4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide

C14H16N2O2S3 — CID 79491705

IUPAC4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CCc1cccs1)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H16N2O2S3/c1-16(9-8-12-3-2-10-20-12)21(17,18)13-6-4-11(5-7-13)14(15)19/h2-7,10H,8-9H2,1H3,(H2,15,19)
InChIKeyXELORDUDXJTOQJ-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.25
Rot. Bonds6

About 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide

4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 79491705) has the molecular formula C14H16N2O2S3 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide
PubChem CID79491705
Molecular FormulaC14H16N2O2S3
Molecular Weight340.50 g/mol
Exact Mass340.04
IUPAC Name4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CCc1cccs1)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H16N2O2S3/c1-16(9-8-12-3-2-10-20-12)21(17,18)13-6-4-11(5-7-13)14(15)19/h2-7,10H,8-9H2,1H3,(H2,15,19)
InChIKeyXELORDUDXJTOQJ-UHFFFAOYSA-N
XLogP2.25
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 79494682
4-[2-hydroxyethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 54879331
3,4-dimethoxy-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733478
5-(aminomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)thiophene-3-sulfonamide
CID 79488304
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199767
4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
CID 61429361
3-(hydroxymethyl)-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 79488125
3-amino-5-fluoro-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 79475968
N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733501
4-methyl-3-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzoic acid
CID 146121375
5-(ethylaminomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)-1H-pyrrole-3-sulfonamide
CID 79489710
2-amino-N-methyl-N-(2-thiophen-2-ylethyl)ethanesulfonamide
CID 79019425

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide (CID 79491705) is 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide is CN(CCc1cccs1)S(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is XELORDUDXJTOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S3/c1-16(9-8-12-3-2-10-20-12)21(17,18)13-6-4-11(5-7-13)14(15)19/h2-7,10H,8-9H2,1H3,(H2,15,19).
What are the key properties of 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide?
4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 340.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 79491705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).