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

C9H13BrN2O2S3 — CID 79988717

IUPAC2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1cc(C)c(Br)s1)C(N)=S
InChIInChI=1S/C9H13BrN2O2S3/c1-3-6(9(11)15)12-17(13,14)7-4-5(2)8(10)16-7/h4,6,12H,3H2,1-2H3,(H2,11,15)
InChIKeySELBSAVUTHMWKU-UHFFFAOYSA-N
MW357.32 g/mol
LogP2.16
Rot. Bonds5

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

2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide (PubChem CID 79988717) has the molecular formula C9H13BrN2O2S3 and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
PubChem CID79988717
Molecular FormulaC9H13BrN2O2S3
Molecular Weight357.32 g/mol
Exact Mass355.93
IUPAC Name2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
SMILESCCC(NS(=O)(=O)c1cc(C)c(Br)s1)C(N)=S
InChIInChI=1S/C9H13BrN2O2S3/c1-3-6(9(11)15)12-17(13,14)7-4-5(2)8(10)16-7/h4,6,12H,3H2,1-2H3,(H2,11,15)
InChIKeySELBSAVUTHMWKU-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

2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-methylbutanethioamide
CID 79987384
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide
CID 79988073
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 79989177
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 79987764
5-bromo-4-methyl-N-(2-methylpentan-3-yl)thiophene-2-sulfonamide
CID 79994653
5-bromo-N-(1-hydroxypropan-2-yl)-4-methylthiophene-2-sulfonamide
CID 79988466
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methylbutanethioamide
CID 79989092
(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266594
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-N'-hydroxy-3-methylbutanimidamide
CID 79987550
ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate
CID 3860859
5-bromo-N-(dicyclopropylmethyl)-4-methylthiophene-2-sulfonamide
CID 79934766
N-(1-amino-3,3-dimethylbutan-2-yl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 114208119

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide?
The IUPAC name of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide (CID 79988717) is 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide.
What is the SMILES notation for 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide?
The canonical SMILES for 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide is CCC(NS(=O)(=O)c1cc(C)c(Br)s1)C(N)=S.
What is the InChIKey of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide?
The InChIKey is SELBSAVUTHMWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S3/c1-3-6(9(11)15)12-17(13,14)7-4-5(2)8(10)16-7/h4,6,12H,3H2,1-2H3,(H2,11,15).
What are the key properties of 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide?
2-[(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 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]butanethioamide is sourced from PubChem (CID 79988717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).