4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide

C12H18N2O3S2 — CID 79594551

IUPAC4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2O3S2/c1-9(2)17-7-8-19(15,16)14-11-5-3-10(4-6-11)12(13)18/h3-6,9,14H,7-8H2,1-2H3,(H2,13,18)
InChIKeyASSOICHZMAQBHK-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.49
Rot. Bonds7

About 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide

4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide (PubChem CID 79594551) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
PubChem CID79594551
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H18N2O3S2/c1-9(2)17-7-8-19(15,16)14-11-5-3-10(4-6-11)12(13)18/h3-6,9,14H,7-8H2,1-2H3,(H2,13,18)
InChIKeyASSOICHZMAQBHK-UHFFFAOYSA-N
XLogP1.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.49
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

N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
CID 79593806
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174
4-(ethylsulfonylamino)benzenecarbothioamide
CID 24696000
5-(2-propan-2-yloxyethylsulfonylamino)-1H-pyrazole-4-carbothioamide
CID 79593868
5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 82015535
N-(4-bromo-3-iodophenyl)-2-propan-2-yloxyethanesulfonamide
CID 113249970
2-methyl-4-(2-propan-2-yloxyethylsulfonylamino)benzenesulfonamide
CID 79592852
N-(4-carbamothioylphenyl)-2-[methyl(2-propan-2-yloxyethyl)amino]acetamide
CID 81035802
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79130523
N-[3-(aminomethyl)-4-ethoxyphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79593302
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
4-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]benzoic acid
CID 119177738

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide (CID 79594551) is 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide is CC(C)OCCS(=O)(=O)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide?
The InChIKey is ASSOICHZMAQBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-9(2)17-7-8-19(15,16)14-11-5-3-10(4-6-11)12(13)18/h3-6,9,14H,7-8H2,1-2H3,(H2,13,18).
What are the key properties of 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide?
4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide has a molecular weight of 302.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 79594551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).