3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide

C10H15BrN2O2S3 — CID 54987518

IUPAC3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C10H15BrN2O2S3/c1-3-13(6-7(2)9(12)16)18(14,15)10-8(11)4-5-17-10/h4-5,7H,3,6H2,1-2H3,(H2,12,16)
InChIKeyRMWOHAWVQCDCND-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.44
Rot. Bonds6

About 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide

3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide (PubChem CID 54987518) has the molecular formula C10H15BrN2O2S3 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
PubChem CID54987518
Molecular FormulaC10H15BrN2O2S3
Molecular Weight371.35 g/mol
Exact Mass369.95
IUPAC Name3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C10H15BrN2O2S3/c1-3-13(6-7(2)9(12)16)18(14,15)10-8(11)4-5-17-10/h4-5,7H,3,6H2,1-2H3,(H2,12,16)
InChIKeyRMWOHAWVQCDCND-UHFFFAOYSA-N
XLogP2.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 54987817
ethyl 2-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]acetate
CID 61069107
3-bromo-N,N-dipropylthiophene-2-sulfonamide
CID 55136537
3-bromo-N-butan-2-yl-N-ethylthiophene-2-sulfonamide
CID 61456147
2-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-N-ethylacetamide
CID 61072800
3-bromo-N-(cyclobutylmethyl)-N-ethylthiophene-2-sulfonamide
CID 107400610
3-bromo-N-(2-hydroxyethyl)-N-propylthiophene-2-sulfonamide
CID 61458158
methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate
CID 61069083
3-[ethyl(3-methylbutylsulfonyl)amino]-2-methylpropanethioamide
CID 55259569
3-bromo-N-methyl-N-(4-methylpentan-2-yl)thiophene-2-sulfonamide
CID 61072692
3-bromo-N-ethyl-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 61062149
3-[ethyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanethioamide
CID 62061410

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide (CID 54987518) is 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)c1sccc1Br.
What is the InChIKey of 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The InChIKey is RMWOHAWVQCDCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S3/c1-3-13(6-7(2)9(12)16)18(14,15)10-8(11)4-5-17-10/h4-5,7H,3,6H2,1-2H3,(H2,12,16).
What are the key properties of 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide has a molecular weight of 371.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide is sourced from PubChem (CID 54987518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).