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

C12H16N2O3S2 — CID 82728362

IUPAC2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCC1OCCC1NS(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C12H16N2O3S2/c1-8-10(6-7-17-8)14-19(15,16)11-5-3-2-4-9(11)12(13)18/h2-5,8,10,14H,6-7H2,1H3,(H2,13,18)
InChIKeySBIILYAZDCFKGU-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.78
Rot. Bonds4

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

2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 82728362) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide
PubChem CID82728362
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCC1OCCC1NS(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C12H16N2O3S2/c1-8-10(6-7-17-8)14-19(15,16)11-5-3-2-4-9(11)12(13)18/h2-5,8,10,14H,6-7H2,1H3,(H2,13,18)
InChIKeySBIILYAZDCFKGU-UHFFFAOYSA-N
XLogP0.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076318
2-[(4-ethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 61470175
2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 82728260
2-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106256330
5-amino-2,4-difluoro-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82725317
2,4-dibromo-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82736291
2-(ethylaminomethyl)-N-(2-methyloxolan-3-yl)thiophene-3-sulfonamide
CID 106076254
2-[[tert-butyl(dimethyl)silyl]sulfamoyl]benzenecarbothioamide
CID 88700183
2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 61023716
5-(aminomethyl)-2-bromo-N-(2-methyloxolan-3-yl)furan-3-sulfonamide
CID 106076206
2-[(2-methyloxolan-3-yl)sulfamoyl]ethanethioamide
CID 82728589
4-methyl-3-[(2-methyloxolan-3-yl)sulfamoyl]benzoic acid
CID 82726035

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide (CID 82728362) is 2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide is CC1OCCC1NS(=O)(=O)c1ccccc1C(N)=S.
What is the InChIKey of 2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is SBIILYAZDCFKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-8-10(6-7-17-8)14-19(15,16)11-5-3-2-4-9(11)12(13)18/h2-5,8,10,14H,6-7H2,1H3,(H2,13,18).
What are the key properties of 2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide?
2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyloxolan-3-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 82728362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).