4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide

C13H20N2O3S2 — CID 63690581

IUPAC4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide
SMILESCCOCCN(CC)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O3S2/c1-3-15(9-10-18-4-2)20(16,17)12-7-5-11(6-8-12)13(14)19/h5-8H,3-4,9-10H2,1-2H3,(H2,14,19)
InChIKeyBVHUJJLWIPCJCS-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.37
Rot. Bonds8

About 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide

4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 63690581) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide
PubChem CID63690581
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide
SMILESCCOCCN(CC)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O3S2/c1-3-15(9-10-18-4-2)20(16,17)12-7-5-11(6-8-12)13(14)19/h5-8H,3-4,9-10H2,1-2H3,(H2,14,19)
InChIKeyBVHUJJLWIPCJCS-UHFFFAOYSA-N
XLogP1.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
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

N-(2-ethoxyethyl)-N-ethyl-4-(1-hydroxyethyl)benzenesulfonamide
CID 63691304
4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 65481240
4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 79376789
N-(2-ethoxyethyl)-N-ethyl-4-(propylamino)benzenesulfonamide
CID 63692201
4-[2-hydroxyethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 54879331
N-ethyl-N-[2-[2-[2-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 100986628
5-[2-ethoxyethyl(ethyl)sulfamoyl]-2-hydroxybenzoic acid
CID 63697925
2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
CID 107090087
4-cyano-N,N-bis(2-ethoxyethyl)benzenesulfonamide
CID 3821573
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199767
4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43264374
4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide
CID 114263617

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide (CID 63690581) is 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide is CCOCCN(CC)S(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is BVHUJJLWIPCJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-3-15(9-10-18-4-2)20(16,17)12-7-5-11(6-8-12)13(14)19/h5-8H,3-4,9-10H2,1-2H3,(H2,14,19).
What are the key properties of 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide?
4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 316.45 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxyethyl(ethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63690581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).