2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide

C13H18N2O3S2 — CID 106920065

IUPAC2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC2CCOCC2)ccc1C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-9-8-11(2-3-12(9)13(14)19)20(16,17)15-10-4-6-18-7-5-10/h2-3,8,10,15H,4-7H2,1H3,(H2,14,19)
InChIKeyGJVGVKKDDORBPA-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.09
Rot. Bonds4

About 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide

2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide (PubChem CID 106920065) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide
PubChem CID106920065
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NC2CCOCC2)ccc1C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-9-8-11(2-3-12(9)13(14)19)20(16,17)15-10-4-6-18-7-5-10/h2-3,8,10,15H,4-7H2,1H3,(H2,14,19)
InChIKeyGJVGVKKDDORBPA-UHFFFAOYSA-N
XLogP1.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.09
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
2-methyl-4-[(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 106920023
3-chloro-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 110726898
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106919912
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
3-amino-4-fluoro-5-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 115421285
3,4-dichloro-N-(oxan-4-yl)benzenesulfonamide
CID 110726881
2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
CID 106920364
2-iodo-5-(oxan-4-ylsulfamoyl)benzoic acid
CID 103962332
3-amino-N-(oxan-4-yl)benzenesulfonamide
CID 43609614
3-N-(oxan-4-yl)benzene-1,3-disulfonamide
CID 43610535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide (CID 106920065) is 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide is Cc1cc(S(=O)(=O)NC2CCOCC2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is GJVGVKKDDORBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9-8-11(2-3-12(9)13(14)19)20(16,17)15-10-4-6-18-7-5-10/h2-3,8,10,15H,4-7H2,1H3,(H2,14,19).
What are the key properties of 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide?
2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxan-4-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 106920065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).