3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide

C13H20N2O3S2 — CID 81056059

IUPAC3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
SMILESCC(C)OCCN(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O3S2/c1-10(2)18-8-7-15(3)20(16,17)12-6-4-5-11(9-12)13(14)19/h4-6,9-10H,7-8H2,1-3H3,(H2,14,19)
InChIKeyBPMNBTPQMXITTR-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.37
Rot. Bonds7

About 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide

3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 81056059) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
PubChem CID81056059
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
SMILESCC(C)OCCN(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O3S2/c1-10(2)18-8-7-15(3)20(16,17)12-6-4-5-11(9-12)13(14)19/h4-6,9-10H,7-8H2,1-3H3,(H2,14,19)
InChIKeyBPMNBTPQMXITTR-UHFFFAOYSA-N
XLogP1.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-(1-aminoethyl)-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81057059
N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 80708286
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106915583
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371
3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 112659694
3-[butan-2-yl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43274740
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421
3-(hydroxymethyl)-N,4-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81068355

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide (CID 81056059) is 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide is CC(C)OCCN(C)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is BPMNBTPQMXITTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-10(2)18-8-7-15(3)20(16,17)12-6-4-5-11(9-12)13(14)19/h4-6,9-10H,7-8H2,1-3H3,(H2,14,19).
What are the key properties of 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide?
3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 316.45 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 81056059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).