4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide

C13H20N2O3S2 — CID 79376789

IUPAC4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O3S2/c1-4-15(9-13(2,3)16)20(17,18)11-7-5-10(6-8-11)12(14)19/h5-8,16H,4,9H2,1-3H3,(H2,14,19)
InChIKeyGOAWIEIZNDYIGW-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.10
Rot. Bonds6

About 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide

4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide (PubChem CID 79376789) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
PubChem CID79376789
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O3S2/c1-4-15(9-13(2,3)16)20(17,18)11-7-5-10(6-8-11)12(14)19/h5-8,16H,4,9H2,1-3H3,(H2,14,19)
InChIKeyGOAWIEIZNDYIGW-UHFFFAOYSA-N
XLogP1.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378667
4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 63690581
3-amino-N,4-diethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382428
4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79387338
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzenesulfonamide
CID 81438560
4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43264374
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 79377211
5-[ethyl(2,2,2-trifluoroethyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614340
2-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79380463
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-propanoylbenzenesulfonamide
CID 79379246
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 79667940
4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 79378929

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide (CID 79376789) is 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide is CCN(CC(C)(C)O)S(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is GOAWIEIZNDYIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-4-15(9-13(2,3)16)20(17,18)11-7-5-10(6-8-11)12(14)19/h5-8,16H,4,9H2,1-3H3,(H2,14,19).
What are the key properties of 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide?
4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 316.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 79376789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).