4-(ethylsulfonylamino)benzenecarbothioamide

C9H12N2O2S2 — CID 24696000

IUPAC4-(ethylsulfonylamino)benzenecarbothioamide
SMILESCCS(=O)(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C9H12N2O2S2/c1-2-15(12,13)11-8-5-3-7(4-6-8)9(10)14/h3-6,11H,2H2,1H3,(H2,10,14)
InChIKeyMMXNRQIOAAZFHE-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.08
Rot. Bonds4

About 4-(ethylsulfonylamino)benzenecarbothioamide

4-(ethylsulfonylamino)benzenecarbothioamide (PubChem CID 24696000) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-(ethylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(ethylsulfonylamino)benzenecarbothioamide
PubChem CID24696000
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name4-(ethylsulfonylamino)benzenecarbothioamide
SMILESCCS(=O)(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C9H12N2O2S2/c1-2-15(12,13)11-8-5-3-7(4-6-8)9(10)14/h3-6,11H,2H2,1H3,(H2,10,14)
InChIKeyMMXNRQIOAAZFHE-UHFFFAOYSA-N
XLogP1.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)ethanesulfonamide
CID 1219330
4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 79594551
4-(2-ethylsulfonylethylamino)benzenecarbothioamide
CID 114111069
ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate
CID 55017437
N-[4-(2-ethylbutanoyl)phenyl]ethanesulfonamide
CID 43161166
N-[4-(2-amino-2-oxoethyl)phenyl]-4-(ethylsulfonylamino)benzamide
CID 100785351
N-[4-(2H-tetrazol-5-yl)phenyl]ethanesulfonamide
CID 110720243
N-[4-[4-(ethylsulfonylamino)phenoxy]phenyl]ethanesulfonamide
CID 1292287
N-(4-ethylphenyl)ethanesulfonamide
CID 896511
methyl 2-[4-(ethylsulfonylamino)anilino]propanoate
CID 66171933
CID 174697656
CID 174697656
4-(ethylsulfonylamino)-N-(4-fluorophenyl)-N-methylbenzamide
CID 100785367

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 4-(ethylsulfonylamino)benzenecarbothioamide (CID 24696000) is 4-(ethylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(ethylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 4-(ethylsulfonylamino)benzenecarbothioamide is CCS(=O)(=O)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(ethylsulfonylamino)benzenecarbothioamide?
The InChIKey is MMXNRQIOAAZFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-2-15(12,13)11-8-5-3-7(4-6-8)9(10)14/h3-6,11H,2H2,1H3,(H2,10,14).
What are the key properties of 4-(ethylsulfonylamino)benzenecarbothioamide?
4-(ethylsulfonylamino)benzenecarbothioamide has a molecular weight of 244.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 24696000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).