4-(oxan-3-ylsulfamoyl)benzenecarbothioamide

C12H16N2O3S2 — CID 63361664

IUPAC4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NC2CCCOC2)cc1
InChIInChI=1S/C12H16N2O3S2/c13-12(18)9-3-5-11(6-4-9)19(15,16)14-10-2-1-7-17-8-10/h3-6,10,14H,1-2,7-8H2,(H2,13,18)
InChIKeyXBODHIBLLQLTND-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.78
Rot. Bonds4

About 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide

4-(oxan-3-ylsulfamoyl)benzenecarbothioamide (PubChem CID 63361664) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
PubChem CID63361664
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)NC2CCCOC2)cc1
InChIInChI=1S/C12H16N2O3S2/c13-12(18)9-3-5-11(6-4-9)19(15,16)14-10-2-1-7-17-8-10/h3-6,10,14H,1-2,7-8H2,(H2,13,18)
InChIKeyXBODHIBLLQLTND-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-methyl-4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
CID 106920211
N-(oxan-3-yl)benzenesulfonamide
CID 63613851
3-(oxan-3-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597324
4-(ethylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 63361233
N-cyclohexyl-4-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 97154955
4-acetyl-N-(oxolan-3-yl)benzenesulfonamide
CID 80712927
4-(3-aminopropoxy)-N-(oxan-3-yl)benzenesulfonamide
CID 106065190
3-N-(oxan-3-yl)benzene-1,3-disulfonamide
CID 63361521
4-(oxan-4-ylsulfamoyl)-N-(oxolan-3-yl)benzamide
CID 70734205
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 43102649
methyl 3-amino-4-(oxan-3-ylsulfamoyl)benzoate
CID 63360186

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide (CID 63361664) is 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)NC2CCCOC2)cc1.
What is the InChIKey of 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is XBODHIBLLQLTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c13-12(18)9-3-5-11(6-4-9)19(15,16)14-10-2-1-7-17-8-10/h3-6,10,14H,1-2,7-8H2,(H2,13,18).
What are the key properties of 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide?
4-(oxan-3-ylsulfamoyl)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 4-(oxan-3-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 63361664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).