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

C14H16N2O2S3 — CID 106920293

IUPAC2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCc2sccc2C)ccc1C(N)=S
InChIInChI=1S/C14H16N2O2S3/c1-9-5-6-20-13(9)8-16-21(17,18)11-3-4-12(14(15)19)10(2)7-11/h3-7,16H,8H2,1-2H3,(H2,15,19)
InChIKeyPPVNAQBXMOSGLZ-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.48
Rot. Bonds5

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

2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 106920293) has the molecular formula C14H16N2O2S3 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID106920293
Molecular FormulaC14H16N2O2S3
Molecular Weight340.50 g/mol
Exact Mass340.04
IUPAC Name2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCc2sccc2C)ccc1C(N)=S
InChIInChI=1S/C14H16N2O2S3/c1-9-5-6-20-13(9)8-16-21(17,18)11-3-4-12(14(15)19)10(2)7-11/h3-7,16H,8H2,1-2H3,(H2,15,19)
InChIKeyPPVNAQBXMOSGLZ-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

3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide
CID 106920245
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 2811533
2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
CID 106920364
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920372
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide (CID 106920293) is 2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide is Cc1cc(S(=O)(=O)NCc2sccc2C)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is PPVNAQBXMOSGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S3/c1-9-5-6-20-13(9)8-16-21(17,18)11-3-4-12(14(15)19)10(2)7-11/h3-7,16H,8H2,1-2H3,(H2,15,19).
What are the key properties of 2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide?
2-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 2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106920293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).