3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide

C14H20N2O3S2 — CID 63706866

IUPAC3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O3S2/c1-16(10-11-5-7-19-8-6-11)21(17,18)13-4-2-3-12(9-13)14(15)20/h2-4,9,11H,5-8,10H2,1H3,(H2,15,20)
InChIKeyFUEXYKRAUZUBIH-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.37
Rot. Bonds5

About 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide

3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 63706866) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
PubChem CID63706866
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O3S2/c1-16(10-11-5-7-19-8-6-11)21(17,18)13-4-2-3-12(9-13)14(15)20/h2-4,9,11H,5-8,10H2,1H3,(H2,15,20)
InChIKeyFUEXYKRAUZUBIH-UHFFFAOYSA-N
XLogP1.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
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-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide
CID 63273988
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597356
3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 72858134
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
3,4-difluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 91905238
3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide
CID 62966520
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421
N-(cyclohexylmethyl)-3-hydroxy-N-methylbenzenesulfonamide
CID 81259352
3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341
N-methyl-N-(oxolan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 91905749

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide (CID 63706866) is 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide is CN(CC1CCOCC1)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is FUEXYKRAUZUBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-16(10-11-5-7-19-8-6-11)21(17,18)13-4-2-3-12(9-13)14(15)20/h2-4,9,11H,5-8,10H2,1H3,(H2,15,20).
What are the key properties of 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide?
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 63706866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).