3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide

C11H16N2O2S2 — CID 62312237

IUPAC3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
SMILESCC(C)S(=O)(=O)NCc1cccc(C(N)=S)c1
InChIInChI=1S/C11H16N2O2S2/c1-8(2)17(14,15)13-7-9-4-3-5-10(6-9)11(12)16/h3-6,8,13H,7H2,1-2H3,(H2,12,16)
InChIKeyZEMOYYGPYSZEFQ-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.15
Rot. Bonds5

About 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide

3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide (PubChem CID 62312237) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
PubChem CID62312237
Molecular FormulaC11H16N2O2S2
Molecular Weight272.40 g/mol
Exact Mass272.07
IUPAC Name3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
SMILESCC(C)S(=O)(=O)NCc1cccc(C(N)=S)c1
InChIInChI=1S/C11H16N2O2S2/c1-8(2)17(14,15)13-7-9-4-3-5-10(6-9)11(12)16/h3-6,8,13H,7H2,1-2H3,(H2,12,16)
InChIKeyZEMOYYGPYSZEFQ-UHFFFAOYSA-N
XLogP1.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.15
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

3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide
CID 55062659
3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312234
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
CID 82178406
3-[[methyl(propan-2-ylsulfamoyl)amino]methyl]benzenecarbothioamide
CID 114808335
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819
3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 61467887
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053

Frequently Asked Questions

What is the IUPAC name of 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide (CID 62312237) is 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide is CC(C)S(=O)(=O)NCc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide?
The InChIKey is ZEMOYYGPYSZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-8(2)17(14,15)13-7-9-4-3-5-10(6-9)11(12)16/h3-6,8,13H,7H2,1-2H3,(H2,12,16).
What are the key properties of 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide?
3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide has a molecular weight of 272.40 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide is sourced from PubChem (CID 62312237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).