2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide

C15H24N2O2S2 — CID 19837719

IUPAC2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
SMILESCCN(CC(N)=S)S(=O)(=O)Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H24N2O2S2/c1-5-17(10-14(16)20)21(18,19)11-12-7-6-8-13(9-12)15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H2,16,20)
InChIKeyUOMKOQPXCCWBGU-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.42
Rot. Bonds6

About 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide

2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide (PubChem CID 19837719) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
PubChem CID19837719
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
SMILESCCN(CC(N)=S)S(=O)(=O)Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H24N2O2S2/c1-5-17(10-14(16)20)21(18,19)11-12-7-6-8-13(9-12)15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H2,16,20)
InChIKeyUOMKOQPXCCWBGU-UHFFFAOYSA-N
XLogP2.42
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.42
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

3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
CID 54897325
(3-tert-butylphenyl)methanesulfonamide
CID 58532418
2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide
CID 15118387
2-[ethyl-[(3-nitrophenyl)methylsulfonyl]amino]acetamide
CID 15118174
2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide
CID 15118213
2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide
CID 15118206
2-[3-propoxypropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118289
2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118474
2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
CID 15118389
2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118290
2-[(3-ethylphenyl)methylsulfonyl-prop-2-enylamino]acetamide
CID 15118143
N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide?
The IUPAC name of 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide (CID 19837719) is 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide.
What is the SMILES notation for 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide?
The canonical SMILES for 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide is CCN(CC(N)=S)S(=O)(=O)Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide?
The InChIKey is UOMKOQPXCCWBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-5-17(10-14(16)20)21(18,19)11-12-7-6-8-13(9-12)15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H2,16,20).
What are the key properties of 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide?
2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide has a molecular weight of 328.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide is sourced from PubChem (CID 19837719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).