3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide

C9H13BrN2O2S3 — CID 79988073

IUPAC3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
SMILESCc1cc(S(=O)(=O)NC(C)CC(N)=S)sc1Br
InChIInChI=1S/C9H13BrN2O2S3/c1-5-3-8(16-9(5)10)17(13,14)12-6(2)4-7(11)15/h3,6,12H,4H2,1-2H3,(H2,11,15)
InChIKeyBPQLBWMXCFUBJJ-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.16
Rot. Bonds5

About 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide

3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide (PubChem CID 79988073) has the molecular formula C9H13BrN2O2S3 and a molecular weight of 357.32 g/mol. Its IUPAC name is 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
PubChem CID79988073
Molecular FormulaC9H13BrN2O2S3
Molecular Weight357.32 g/mol
Exact Mass355.93
IUPAC Name3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
SMILESCc1cc(S(=O)(=O)NC(C)CC(N)=S)sc1Br
InChIInChI=1S/C9H13BrN2O2S3/c1-5-3-8(16-9(5)10)17(13,14)12-6(2)4-7(11)15/h3,6,12H,4H2,1-2H3,(H2,11,15)
InChIKeyBPQLBWMXCFUBJJ-UHFFFAOYSA-N
XLogP2.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.16
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

5-bromo-N-(1-hydroxypropan-2-yl)-4-methylthiophene-2-sulfonamide
CID 79988466
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanethioamide
CID 79987384
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
CID 79988717
5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide
CID 83180558
5-bromo-4-methyl-N-octan-2-ylthiophene-2-sulfonamide
CID 79995355
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-N'-hydroxy-3-methylbutanimidamide
CID 79987550
5-bromo-4-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]thiophene-2-sulfonamide
CID 79995810
5-bromo-4-methyl-N-(2-methylpentan-3-yl)thiophene-2-sulfonamide
CID 79994653
methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanoate
CID 79988235
3-[(5-ethylthiophen-2-yl)sulfonylamino]butanethioamide
CID 62093885
5-bromo-N-but-3-en-2-yl-4-methylthiophene-2-sulfonamide
CID 115692248
5-bromo-N-(dicyclopropylmethyl)-4-methylthiophene-2-sulfonamide
CID 79934766

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide?
The IUPAC name of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide (CID 79988073) is 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide.
What is the SMILES notation for 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide?
The canonical SMILES for 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide is Cc1cc(S(=O)(=O)NC(C)CC(N)=S)sc1Br.
What is the InChIKey of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide?
The InChIKey is BPQLBWMXCFUBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S3/c1-5-3-8(16-9(5)10)17(13,14)12-6(2)4-7(11)15/h3,6,12H,4H2,1-2H3,(H2,11,15).
What are the key properties of 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide?
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide has a molecular weight of 357.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide is sourced from PubChem (CID 79988073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).