3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide

C11H15BrN2O2S2 — CID 63223551

IUPAC3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H15BrN2O2S2/c1-8(7-11(13)17)14(2)18(15,16)10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3,(H2,13,17)
InChIKeyBVENKLGUHWWFIN-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.13
Rot. Bonds5

About 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide

3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide (PubChem CID 63223551) has the molecular formula C11H15BrN2O2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide
PubChem CID63223551
Molecular FormulaC11H15BrN2O2S2
Molecular Weight351.29 g/mol
Exact Mass349.98
IUPAC Name3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H15BrN2O2S2/c1-8(7-11(13)17)14(2)18(15,16)10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3,(H2,13,17)
InChIKeyBVENKLGUHWWFIN-UHFFFAOYSA-N
XLogP2.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide?
The IUPAC name of 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide (CID 63223551) is 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide.
What is the SMILES notation for 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide?
The canonical SMILES for 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide is CC(CC(N)=S)N(C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide?
The InChIKey is BVENKLGUHWWFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S2/c1-8(7-11(13)17)14(2)18(15,16)10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3,(H2,13,17).
What are the key properties of 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide?
3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide has a molecular weight of 351.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide is sourced from PubChem (CID 63223551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).