2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide

C14H20N2O3S2 — CID 79186393

IUPAC2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)NCC2CCCCO2)cc1
InChIInChI=1S/C14H20N2O3S2/c15-14(20)9-11-4-6-13(7-5-11)21(17,18)16-10-12-3-1-2-8-19-12/h4-7,12,16H,1-3,8-10H2,(H2,15,20)
InChIKeySIHVIVVQBASSNG-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.36
Rot. Bonds6

About 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide

2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide (PubChem CID 79186393) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide
PubChem CID79186393
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)NCC2CCCCO2)cc1
InChIInChI=1S/C14H20N2O3S2/c15-14(20)9-11-4-6-13(7-5-11)21(17,18)16-10-12-3-1-2-8-19-12/h4-7,12,16H,1-3,8-10H2,(H2,15,20)
InChIKeySIHVIVVQBASSNG-UHFFFAOYSA-N
XLogP1.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.36
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-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823
4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43662744
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
2-(4-methylphenyl)-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 1025737
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
N-cyclopropyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51163666
4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2987091
1-amino-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119736096
1-(cyclobutylmethyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072803

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide (CID 79186393) is 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide is NC(=S)Cc1ccc(S(=O)(=O)NCC2CCCCO2)cc1.
What is the InChIKey of 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide?
The InChIKey is SIHVIVVQBASSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c15-14(20)9-11-4-6-13(7-5-11)21(17,18)16-10-12-3-1-2-8-19-12/h4-7,12,16H,1-3,8-10H2,(H2,15,20).
What are the key properties of 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide?
2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide has a molecular weight of 328.46 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-ylmethylsulfamoyl)phenyl]ethanethioamide is sourced from PubChem (CID 79186393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).