4-(2-ethylsulfonylethylamino)benzenecarbothioamide

C11H16N2O2S2 — CID 114111069

IUPAC4-(2-ethylsulfonylethylamino)benzenecarbothioamide
SMILESCCS(=O)(=O)CCNc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H16N2O2S2/c1-2-17(14,15)8-7-13-10-5-3-9(4-6-10)11(12)16/h3-6,13H,2,7-8H2,1H3,(H2,12,16)
InChIKeyQOKCNDMEHAVWES-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.17
Rot. Bonds6

About 4-(2-ethylsulfonylethylamino)benzenecarbothioamide

4-(2-ethylsulfonylethylamino)benzenecarbothioamide (PubChem CID 114111069) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethylsulfonylethylamino)benzenecarbothioamide
PubChem CID114111069
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name4-(2-ethylsulfonylethylamino)benzenecarbothioamide
SMILESCCS(=O)(=O)CCNc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H16N2O2S2/c1-2-17(14,15)8-7-13-10-5-3-9(4-6-10)11(12)16/h3-6,13H,2,7-8H2,1H3,(H2,12,16)
InChIKeyQOKCNDMEHAVWES-UHFFFAOYSA-N
XLogP1.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.17
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-sulfamoylethylamino)benzenecarbothioamide
CID 43552530
4-(ethylsulfonylamino)benzenecarbothioamide
CID 24696000
N-(2-ethylsulfonylethyl)-4-methoxyaniline
CID 43807675
4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63227391
N-(2-ethylsulfonylethyl)-4-phenylaniline
CID 62253497
4-N,4-N-diethyl-1-N-(2-ethylsulfonylethyl)benzene-1,4-diamine
CID 55158057
4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide
CID 29295496
4-chloro-N-(2-propylsulfonylethyl)aniline
CID 106513312
N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide
CID 55103346
4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261364
4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314669
4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 104761829

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethylamino)benzenecarbothioamide?
The IUPAC name of 4-(2-ethylsulfonylethylamino)benzenecarbothioamide (CID 114111069) is 4-(2-ethylsulfonylethylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(2-ethylsulfonylethylamino)benzenecarbothioamide?
The canonical SMILES for 4-(2-ethylsulfonylethylamino)benzenecarbothioamide is CCS(=O)(=O)CCNc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2-ethylsulfonylethylamino)benzenecarbothioamide?
The InChIKey is QOKCNDMEHAVWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-2-17(14,15)8-7-13-10-5-3-9(4-6-10)11(12)16/h3-6,13H,2,7-8H2,1H3,(H2,12,16).
What are the key properties of 4-(2-ethylsulfonylethylamino)benzenecarbothioamide?
4-(2-ethylsulfonylethylamino)benzenecarbothioamide has a molecular weight of 272.39 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethylamino)benzenecarbothioamide is sourced from PubChem (CID 114111069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).