2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide

C13H20N2O3S2 — CID 106920339

IUPAC2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCCOC(C)C)ccc1C(N)=S
InChIInChI=1S/C13H20N2O3S2/c1-9(2)18-7-6-15-20(16,17)11-4-5-12(13(14)19)10(3)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H2,14,19)
InChIKeyAEMYQBVDSBPKNJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.33
Rot. Bonds7

About 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide

2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide (PubChem CID 106920339) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
PubChem CID106920339
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCCOC(C)C)ccc1C(N)=S
InChIInChI=1S/C13H20N2O3S2/c1-9(2)18-7-6-15-20(16,17)11-4-5-12(13(14)19)10(3)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H2,14,19)
InChIKeyAEMYQBVDSBPKNJ-UHFFFAOYSA-N
XLogP1.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920372
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
CID 106920364
4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104759938
2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106920293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide (CID 106920339) is 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide is Cc1cc(S(=O)(=O)NCCOC(C)C)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide?
The InChIKey is AEMYQBVDSBPKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-9(2)18-7-6-15-20(16,17)11-4-5-12(13(14)19)10(3)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H2,14,19).
What are the key properties of 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide?
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide has a molecular weight of 316.45 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106920339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).