3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide

C14H20N2O3S2 — CID 82736888

IUPAC3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCC1OCCC1N(C)S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O3S2/c1-10-13(6-7-19-10)16(2)21(17,18)9-11-4-3-5-12(8-11)14(15)20/h3-5,8,10,13H,6-7,9H2,1-2H3,(H2,15,20)
InChIKeyNJXYYHFDXJTVDT-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.26
Rot. Bonds5

About 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide

3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide (PubChem CID 82736888) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
PubChem CID82736888
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCC1OCCC1N(C)S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O3S2/c1-10-13(6-7-19-10)16(2)21(17,18)9-11-4-3-5-12(8-11)14(15)20/h3-5,8,10,13H,6-7,9H2,1-2H3,(H2,15,20)
InChIKeyNJXYYHFDXJTVDT-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 82739133
3-(2-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82741453
3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide
CID 62966520
3-[(2-methylcyclohexyl)sulfamoylmethyl]benzenecarbothioamide
CID 60999418
3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
CID 54897325
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 102666326
3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431933
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(2,3-dimethylcyclopentyl)sulfamoylmethyl]benzenecarbothioamide
CID 64910438

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide (CID 82736888) is 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide is CC1OCCC1N(C)S(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide?
The InChIKey is NJXYYHFDXJTVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-10-13(6-7-19-10)16(2)21(17,18)9-11-4-3-5-12(8-11)14(15)20/h3-5,8,10,13H,6-7,9H2,1-2H3,(H2,15,20).
What are the key properties of 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide?
3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide is sourced from PubChem (CID 82736888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).