3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide

C10H15BrN2O2S3 — CID 54987817

IUPAC3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H15BrN2O2S3/c1-3-13(6-7(2)10(12)16)18(14,15)9-5-4-8(11)17-9/h4-5,7H,3,6H2,1-2H3,(H2,12,16)
InChIKeyBAPNEWHNMJPHHT-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.44
Rot. Bonds6

About 3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide

3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide (PubChem CID 54987817) has the molecular formula C10H15BrN2O2S3 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
PubChem CID54987817
Molecular FormulaC10H15BrN2O2S3
Molecular Weight371.35 g/mol
Exact Mass369.95
IUPAC Name3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H15BrN2O2S3/c1-3-13(6-7(2)10(12)16)18(14,15)9-5-4-8(11)17-9/h4-5,7H,3,6H2,1-2H3,(H2,12,16)
InChIKeyBAPNEWHNMJPHHT-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide (CID 54987817) is 3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The InChIKey is BAPNEWHNMJPHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S3/c1-3-13(6-7(2)10(12)16)18(14,15)9-5-4-8(11)17-9/h4-5,7H,3,6H2,1-2H3,(H2,12,16).
What are the key properties of 3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
3-[(5-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-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide is sourced from PubChem (CID 54987817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).