4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide

C13H20N2O3S2 — CID 106998400

IUPAC4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)CC(C)(C)O
InChIInChI=1S/C13H20N2O3S2/c1-9-7-10(12(14)19)5-6-11(9)20(17,18)15(4)8-13(2,3)16/h5-7,16H,8H2,1-4H3,(H2,14,19)
InChIKeyCQQYHASKFRWBRW-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.02
Rot. Bonds5

About 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide

4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide (PubChem CID 106998400) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide
PubChem CID106998400
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)CC(C)(C)O
InChIInChI=1S/C13H20N2O3S2/c1-9-7-10(12(14)19)5-6-11(9)20(17,18)15(4)8-13(2,3)16/h5-7,16H,8H2,1-4H3,(H2,14,19)
InChIKeyCQQYHASKFRWBRW-UHFFFAOYSA-N
XLogP1.02
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.02
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-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997808
3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 106997699
4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106998310
3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106998658
5-bromo-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzenesulfonamide
CID 79386697
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920164
4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 79376789
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106997922
4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387779
4-amino-N-(2-hydroxy-2-methylpropyl)-N-methylnaphthalene-1-sulfonamide
CID 115944505

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide (CID 106998400) is 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N(C)CC(C)(C)O.
What is the InChIKey of 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide?
The InChIKey is CQQYHASKFRWBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-9-7-10(12(14)19)5-6-11(9)20(17,18)15(4)8-13(2,3)16/h5-7,16H,8H2,1-4H3,(H2,14,19).
What are the key properties of 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide?
4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide has a molecular weight of 316.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106998400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).