3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide

C12H15NO2S2 — CID 82178456

IUPAC3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide
SMILESC=C(C)CS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H15NO2S2/c1-9(2)7-17(14,15)8-10-4-3-5-11(6-10)12(13)16/h3-6H,1,7-8H2,2H3,(H2,13,16)
InChIKeySHWZHOJKQZFDNJ-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.81
Rot. Bonds5

About 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide

3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide (PubChem CID 82178456) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide
PubChem CID82178456
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide
SMILESC=C(C)CS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C12H15NO2S2/c1-9(2)7-17(14,15)8-10-4-3-5-11(6-10)12(13)16/h3-6H,1,7-8H2,2H3,(H2,13,16)
InChIKeySHWZHOJKQZFDNJ-UHFFFAOYSA-N
XLogP1.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
CID 82178406
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
CID 54897325
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 62312237
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide (CID 82178456) is 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide is C=C(C)CS(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide?
The InChIKey is SHWZHOJKQZFDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-9(2)7-17(14,15)8-10-4-3-5-11(6-10)12(13)16/h3-6H,1,7-8H2,2H3,(H2,13,16).
What are the key properties of 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide?
3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide has a molecular weight of 269.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide is sourced from PubChem (CID 82178456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).