3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide

C11H15BrN2O2S2 — CID 54992881

IUPAC3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H15BrN2O2S2/c1-2-14(7-6-11(13)17)18(15,16)10-5-3-4-9(12)8-10/h3-5,8H,2,6-7H2,1H3,(H2,13,17)
InChIKeyKQGUAPPQRDEEBO-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.14
Rot. Bonds6

About 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide

3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide (PubChem CID 54992881) has the molecular formula C11H15BrN2O2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide
PubChem CID54992881
Molecular FormulaC11H15BrN2O2S2
Molecular Weight351.29 g/mol
Exact Mass349.98
IUPAC Name3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H15BrN2O2S2/c1-2-14(7-6-11(13)17)18(15,16)10-5-3-4-9(12)8-10/h3-5,8H,2,6-7H2,1H3,(H2,13,17)
InChIKeyKQGUAPPQRDEEBO-UHFFFAOYSA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.14
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-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
ethyl 2-[(3-bromophenyl)sulfonyl-propylamino]acetate
CID 60521021
N-ethyl-N-[2-[ethyl-(3-hydroxyphenyl)sulfonylamino]ethyl]-3-hydroxybenzenesulfonamide
CID 46232296
3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992834
3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide
CID 43269074
3-[(3-chlorophenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992999
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide
CID 54997849
2-[(3-bromophenyl)sulfonyl-propylamino]-N-propylacetamide
CID 61060306
3-bromo-N-methyl-N-propylbenzenesulfonamide
CID 60823312
3-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 3702166
N-(2-bromoethyl)-N-ethyl-3-methylbenzenesulfonamide
CID 80676549
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide?
The IUPAC name of 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide (CID 54992881) is 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide.
What is the SMILES notation for 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide?
The canonical SMILES for 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide is CCN(CCC(N)=S)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide?
The InChIKey is KQGUAPPQRDEEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S2/c1-2-14(7-6-11(13)17)18(15,16)10-5-3-4-9(12)8-10/h3-5,8H,2,6-7H2,1H3,(H2,13,17).
What are the key properties of 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide?
3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide has a molecular weight of 351.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide is sourced from PubChem (CID 54992881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).