2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide

C14H22N2O2S2 — CID 15118206

IUPAC2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide
SMILESCCCCc1cccc(CS(=O)(=O)N(C)CC(N)=S)c1
InChIInChI=1S/C14H22N2O2S2/c1-3-4-6-12-7-5-8-13(9-12)11-20(17,18)16(2)10-14(15)19/h5,7-9H,3-4,6,10-11H2,1-2H3,(H2,15,19)
InChIKeyZJYNWGOOFQXWAS-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.08
Rot. Bonds8

About 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide

2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide (PubChem CID 15118206) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide
PubChem CID15118206
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide
SMILESCCCCc1cccc(CS(=O)(=O)N(C)CC(N)=S)c1
InChIInChI=1S/C14H22N2O2S2/c1-3-4-6-12-7-5-8-13(9-12)11-20(17,18)16(2)10-14(15)19/h5,7-9H,3-4,6,10-11H2,1-2H3,(H2,15,19)
InChIKeyZJYNWGOOFQXWAS-UHFFFAOYSA-N
XLogP2.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-butylphenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118196
2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide
CID 15118213
1-[3-(aminomethyl)phenyl]-N-methyl-N-propylmethanesulfonamide
CID 54885724
2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
CID 19837719
ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate
CID 15118079
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
N-[2-[[3-(2,2-difluoroethyl)phenyl]methylsulfonyl-methylamino]acetyl]propanamide
CID 15118336
1-(3-aminophenyl)-N-benzyl-N-methylmethanesulfonamide
CID 43256235
3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
CID 54897325
2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate
CID 19837738
N'-amino-3-butylbenzenecarboximidamide
CID 54572908
1,3-di(tetradecyl)benzene
CID 91053224

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide?
The IUPAC name of 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide (CID 15118206) is 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide.
What is the SMILES notation for 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide?
The canonical SMILES for 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide is CCCCc1cccc(CS(=O)(=O)N(C)CC(N)=S)c1.
What is the InChIKey of 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide?
The InChIKey is ZJYNWGOOFQXWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-3-4-6-12-7-5-8-13(9-12)11-20(17,18)16(2)10-14(15)19/h5,7-9H,3-4,6,10-11H2,1-2H3,(H2,15,19).
What are the key properties of 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide?
2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide has a molecular weight of 314.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide is sourced from PubChem (CID 15118206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).