3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide

C14H16N2O2S3 — CID 106998420

IUPAC3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCc1sccc1C
InChIInChI=1S/C14H16N2O2S3/c1-9-5-6-20-12(9)8-16-21(17,18)13-4-3-11(14(15)19)7-10(13)2/h3-7,16H,8H2,1-2H3,(H2,15,19)
InChIKeyJAFUFXGMSUNUBB-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.48
Rot. Bonds5

About 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide

3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 106998420) has the molecular formula C14H16N2O2S3 and a molecular weight of 340.50 g/mol. Its IUPAC name is 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID106998420
Molecular FormulaC14H16N2O2S3
Molecular Weight340.50 g/mol
Exact Mass340.04
IUPAC Name3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCc1sccc1C
InChIInChI=1S/C14H16N2O2S3/c1-9-5-6-20-12(9)8-16-21(17,18)13-4-3-11(14(15)19)7-10(13)2/h3-7,16H,8H2,1-2H3,(H2,15,19)
InChIKeyJAFUFXGMSUNUBB-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.48
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-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289
2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106920293
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 112726216
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 81480783
4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106998243

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide (CID 106998420) is 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)NCc1sccc1C.
What is the InChIKey of 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is JAFUFXGMSUNUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S3/c1-9-5-6-20-12(9)8-16-21(17,18)13-4-3-11(14(15)19)7-10(13)2/h3-7,16H,8H2,1-2H3,(H2,15,19).
What are the key properties of 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 340.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106998420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).